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KEYORGANICS-ZINC01388075

 MMsINC code: MMs02097596
Type: Ionized
Formula: C10H7N2O2-
SMILES:   O=C([O-])c1ccc(cc1)-c1[nH]ccn1
InChI:   InChI=1/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H,(H,11,12)(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=31.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.178 g/mol  logS: -2.90461  SlogP: 0.4402  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.82547e-07  Sterimol/B1: 2.09711  Sterimol/B2: 2.1007  Sterimol/B3: 2.451
  Sterimol/B4: 4.87912  Sterimol/L: 12.7256 
 
 Surface and Volume Properties
  Accessible surface: 370.273  Positive charged surface: 190.858  Negative charged surface: 179.414  Volume: 174.375
  Hydrophobic surface: 221.229  Hydrophilic surface: 149.044
 
 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:


MMs02097595
KEYORGANICS-ZINC01388075