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PUBCHEM-ZINC00391806

 MMsINC code: MMs02672021
Type: Neutral
Formula: C14H10N2O
SMILES:   O=C(n1ccnc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H10N2O/c17-14(16-8-7-15-10-16)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.247 g/mol  logS: -3.9162  SlogP: 2.7248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258271  Sterimol/B1: 2.64373  Sterimol/B2: 2.90891  Sterimol/B3: 3.45885
  Sterimol/B4: 4.56927  Sterimol/L: 13.5853 
 
 Surface and Volume Properties
  Accessible surface: 428.212  Positive charged surface: 242.419  Negative charged surface: 174.722  Volume: 213.375
  Hydrophobic surface: 355.938  Hydrophilic surface: 72.274
 
 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.