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ASINEX-ZINC00555935

 MMsINC code: MMs00139328
Type: Neutral
Formula: C10H8N2O
SMILES:   O=Cc1cn(nc1)-c1ccccc1
InChI:   InChI=1/C10H8N2O/c13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.187 g/mol  logS: -1.5449  SlogP: 1.6848  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.12045e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09975  Sterimol/B3: 3.57774
  Sterimol/B4: 3.95796  Sterimol/L: 12.9228 
 
 Surface and Volume Properties
  Accessible surface: 368.829  Positive charged surface: 199.821  Negative charged surface: 169.008  Volume: 167.625
  Hydrophobic surface: 272.537  Hydrophilic surface: 96.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.