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PUBCHEM-ZINC01437372

 MMsINC code: MMs02805576
Type: Ionized
Formula: C12H8NO2-
SMILES:   O=C([O-])c1ccc(cc1)-c1cccnc1
InChI:   InChI=1/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/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)=51.0008 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: 0.0353094  Sterimol/B1: 2.12519  Sterimol/B2: 2.72902  Sterimol/B3: 3.23045
  Sterimol/B4: 4.41543  Sterimol/L: 13.6028 
 
 Surface and Volume Properties
  Accessible surface: 394.375  Positive charged surface: 205.01  Negative charged surface: 183.153  Volume: 190.375
  Hydrophobic surface: 285.634  Hydrophilic surface: 108.741
 
 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:


MMs02805575
PUBCHEM-ZINC01437372