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PUBCHEM-ZINC01444859

 MMsINC code: MMs02806277
Type: Neutral
Formula: C12H9NO2
SMILES:   OC(=O)c1ccc(cc1)-c1ccncc1
InChI:   InChI=1/C12H9NO2/c14-12(15)11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-8H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.209 g/mol  logS: -2.52252  SlogP: 2.4468  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.88967e-07  Sterimol/B1: 2.09766  Sterimol/B2: 2.10238  Sterimol/B3: 2.49745
  Sterimol/B4: 4.9587  Sterimol/L: 13.3199 
 
 Surface and Volume Properties
  Accessible surface: 389.375  Positive charged surface: 224.542  Negative charged surface: 153.762  Volume: 190.125
  Hydrophobic surface: 279.666  Hydrophilic surface: 109.709
 
 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


MMs02806278
PUBCHEM-ZINC01444859