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APOLLO-ZINC04293906

 MMsINC code: MMs00058973
Type: Ionized
Formula: C10H7N2O2-
SMILES:   O=C([O-])c1ccc(cc1)-c1n[nH]cc1
InChI:   InChI=1/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=36.4305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.178 g/mol  logS: -2.44595  SlogP: 0.4402  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.6339e-08  Sterimol/B1: 2.09707  Sterimol/B2: 2.09748  Sterimol/B3: 2.44886
  Sterimol/B4: 4.86847  Sterimol/L: 12.8852 
 
 Surface and Volume Properties
  Accessible surface: 370.706  Positive charged surface: 168.294  Negative charged surface: 202.412  Volume: 174.375
  Hydrophobic surface: 190.271  Hydrophilic surface: 180.435
 
 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:


MMs00058972
APOLLO-ZINC04293906