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APOLLO-ZINC00164642

 MMsINC code: MMs00047556
Type: Neutral
Formula: C10H8N2O
SMILES:   O=Cc1nc([nH]c1)-c1ccccc1
InChI:   InChI=1/C10H8N2O/c13-7-9-6-11-10(12-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.187 g/mol  logS: -2.83379  SlogP: 1.8892  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.66495e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09913  Sterimol/B3: 3.64678
  Sterimol/B4: 3.91631  Sterimol/L: 12.59 
 
 Surface and Volume Properties
  Accessible surface: 368.963  Positive charged surface: 205.399  Negative charged surface: 163.563  Volume: 167.875
  Hydrophobic surface: 250.792  Hydrophilic surface: 118.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.