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IBS-ZINC03883098

 MMsINC code: MMs01872133
Type: Ionized
Formula: C12H9N2O2-
SMILES:   O=C([O-])c1n[nH]c-2c1CCc1c-2cccc1
InChI:   InChI=1/C12H10N2O2/c15-12(16)11-9-6-5-7-3-1-2-4-8(7)10(9)13-14-11/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=66.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.216 g/mol  logS: -3.13122  SlogP: 0.53874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271527  Sterimol/B1: 2.73143  Sterimol/B2: 2.95957  Sterimol/B3: 4.09635
  Sterimol/B4: 4.50454  Sterimol/L: 13.0231 
 
 Surface and Volume Properties
  Accessible surface: 392.92  Positive charged surface: 211.108  Negative charged surface: 181.813  Volume: 194.375
  Hydrophobic surface: 245.844  Hydrophilic surface: 147.076
 
 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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MMs01872132
IBS-ZINC03883098