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PUBCHEM-ZINC01444859

 MMsINC code: MMs02806278
Type: Ionized
Formula: C12H8NO2-
SMILES:   O=C([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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.201 g/mol  logS: -2.78297  SlogP: 1.1121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04891  Sterimol/B1: 2.19255  Sterimol/B2: 2.35835  Sterimol/B3: 3.14571
  Sterimol/B4: 4.56797  Sterimol/L: 12.9075 
 
 Surface and Volume Properties
  Accessible surface: 395.547  Positive charged surface: 216.491  Negative charged surface: 175.548  Volume: 190.25
  Hydrophobic surface: 286.827  Hydrophilic surface: 108.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02806277
PUBCHEM-ZINC01444859