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ENAMINE-ZINC00332976

 MMsINC code: MMs01228458
Type: Ionized
Formula: C12H10NO2-
SMILES:   O=C([O-])c1cc2c(nc1C)cc(cc2)C
InChI:   InChI=1/C12H11NO2/c1-7-3-4-9-6-10(12(14)15)8(2)13-11(9)5-7/h3-6H,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.217 g/mol  logS: -2.99058  SlogP: 1.21514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165514  Sterimol/B1: 2.39812  Sterimol/B2: 2.5216  Sterimol/B3: 3.46813
  Sterimol/B4: 5.12926  Sterimol/L: 12.7215 
 
 Surface and Volume Properties
  Accessible surface: 397.119  Positive charged surface: 209.071  Negative charged surface: 182.829  Volume: 193
  Hydrophobic surface: 301.166  Hydrophilic surface: 95.953
 
 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:


MMs01228457
ENAMINE-ZINC00332976