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APOLLO-ZINC00159011

 MMsINC code: MMs00045276
Type: Neutral
Formula: C10H8N2O
SMILES:   O=Cc1n(ncc1)-c1ccccc1
InChI:   InChI=1/C10H8N2O/c13-8-10-6-7-11-12(10)9-4-2-1-3-5-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.187 g/mol  logS: -1.69782  SlogP: 1.6848  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0369385  Sterimol/B1: 2.53983  Sterimol/B2: 2.57137  Sterimol/B3: 3.8429
  Sterimol/B4: 4.2727  Sterimol/L: 11.3152 
 
 Surface and Volume Properties
  Accessible surface: 360.217  Positive charged surface: 196.644  Negative charged surface: 163.573  Volume: 167.75
  Hydrophobic surface: 282.184  Hydrophilic surface: 78.033
 
 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.