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ASINEX-ZINC00241386

 MMsINC code: MMs00097281
Type: Neutral
Formula: C9H6N2O
SMILES:   O=Cc1c2nccnc2ccc1
InChI:   InChI=1/C9H6N2O/c12-6-7-2-1-3-8-9(7)11-5-4-10-8/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.16 g/mol  logS: -0.69019  SlogP: 1.4423  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.95019e-07  Sterimol/B1: 2.09725  Sterimol/B2: 2.09908  Sterimol/B3: 2.87971
  Sterimol/B4: 6.02992  Sterimol/L: 10.0042 
 
 Surface and Volume Properties
  Accessible surface: 325.072  Positive charged surface: 219.266  Negative charged surface: 105.806  Volume: 149.625
  Hydrophobic surface: 229.192  Hydrophilic surface: 95.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.