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MAYBRIDGE-ZINC02581036

 MMsINC code: MMs02159824
Type: Ionized
Formula: C12H8NO2-
SMILES:   O=C([O-])c1ccccc1-c1cccnc1
InChI:   InChI=1/C12H9NO2/c14-12(15)11-6-2-1-5-10(11)9-4-3-7-13-8-9/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)=54.8888 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: 0.100613  Sterimol/B1: 2.46064  Sterimol/B2: 3.00321  Sterimol/B3: 3.55272
  Sterimol/B4: 6.67048  Sterimol/L: 12.1312 
 
 Surface and Volume Properties
  Accessible surface: 390.016  Positive charged surface: 207.339  Negative charged surface: 180.442  Volume: 189.25
  Hydrophobic surface: 296.998  Hydrophilic surface: 93.018
 
 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:


MMs02159823
MAYBRIDGE-ZINC02581036