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IBS-ZINC03903012

 MMsINC code: MMs01872348
Type: Tautomer
Formula: C13H12N6O
SMILES:   O=C1N=C(NN=C1C)N\N=C/c1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H12N6O/c1-8-12(20)16-13(19-17-8)18-15-7-9-6-14-11-5-3-2-4-10(9)11/h2-7,14H,1H3,(H2,16,18,19,20)/b15-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.28 g/mol  logS: -3.07769  SlogP: 0.9531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124278  Sterimol/B1: 2.35427  Sterimol/B2: 2.95281  Sterimol/B3: 3.57568
  Sterimol/B4: 4.47425  Sterimol/L: 16.8065 
 
 Surface and Volume Properties
  Accessible surface: 495.328  Positive charged surface: 278.356  Negative charged surface: 210.835  Volume: 243.125
  Hydrophobic surface: 280.127  Hydrophilic surface: 215.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01872347
IBS-ZINC03903012