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NCID-ZINC01672339

 MMsINC code: MMs02308412
Type: Neutral
Formula: C12H10N2O2
SMILES:   OC(=O)c1cc(Nc2ncccc2)ccc1
InChI:   InChI=1/C12H10N2O2/c15-12(16)9-4-3-5-10(8-9)14-11-6-1-2-7-13-11/h1-8H,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.224 g/mol  logS: -2.02772  SlogP: 2.5234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328525  Sterimol/B1: 2.37022  Sterimol/B2: 2.95305  Sterimol/B3: 4.34594
  Sterimol/B4: 4.72483  Sterimol/L: 12.4817 
 
 Surface and Volume Properties
  Accessible surface: 420.913  Positive charged surface: 255.191  Negative charged surface: 165.721  Volume: 204
  Hydrophobic surface: 294.817  Hydrophilic surface: 126.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02308413
NCID-ZINC01672339