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ASINEX-ZINC03883022

 MMsINC code: MMs00291787
Type: Ionized
Formula: C11H9N2O2-
SMILES:   O=C([O-])c1[nH]nc(-c2ccccc2)c1C
InChI:   InChI=1/C11H10N2O2/c1-7-9(8-5-3-2-4-6-8)12-13-10(7)11(14)15/h2-6H,1H3,(H,12,13)(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=22.5025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.205 g/mol  logS: -2.75934  SlogP: 0.74862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598187  Sterimol/B1: 2.19384  Sterimol/B2: 2.31714  Sterimol/B3: 3.44243
  Sterimol/B4: 5.45006  Sterimol/L: 12.9711 
 
 Surface and Volume Properties
  Accessible surface: 394.155  Positive charged surface: 200.934  Negative charged surface: 193.222  Volume: 189.75
  Hydrophobic surface: 249.112  Hydrophilic surface: 145.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00291786
ASINEX-ZINC03883022