3D structure for 3-Carbamimidamido-1,1-diphenylurea (DB07120)

4073054
  -OEChem-11101915013D

35 36  0     0  0  0  0  0  0999 V2000
   -0.3965    2.1818   -1.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    0.1718   -0.2199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    0.7098   -0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    1.5415   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398    1.9104    0.1693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944   -0.0681    0.9210 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    0.6702   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -1.2452   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -0.1410   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -1.9832    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    1.9290    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -1.7943   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    1.1001   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614    0.3403   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -3.3566    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    2.4102    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -3.1677   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697    1.6157    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -3.9487    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175    1.1241    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -1.1007   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -1.5614    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    2.5569    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -1.2286   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -0.2697   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -3.9624    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    3.3999    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -3.6312   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    1.9914    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -5.0178    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -0.1079    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403    1.6066    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968    2.8203   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333   -0.2788    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935   -0.7818    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4 20  2  0  0  0  0
  5 20  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  2  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07120

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QLXOHIUDKNRVBZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC(N)=NNC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,20)(H4,15,16,17)

> <INCHI_KEY>
QLXOHIUDKNRVBZ-UHFFFAOYSA-N

> <FORMULA>
C14H15N5O

> <MOLECULAR_WEIGHT>
269.3018

> <EXACT_MASS>
269.127660127

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.17671762731314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(diaminomethylidene)amino]-1,1-diphenylurea

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.6034351113333334

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.269281837424659

> <JCHEM_PKA_STRONGEST_BASIC>
5.676004729375696

> <JCHEM_POLAR_SURFACE_AREA>
96.74

> <JCHEM_REFRACTIVITY>
76.33510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3-Carbamimidamido-1,1-diphenylurea (DB07120)

Structure for 3-Carbamimidamido-1,1-diphenylurea (DB07120)