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APOLLO-ZINC00158878

 MMsINC code: MMs00045171
Type: Ionized
Formula: C10H7N2O2-
SMILES:   O=C([O-])c1ccc(-n2nccc2)cc1
InChI:   InChI=1/C10H8N2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.178 g/mol  logS: -1.76864  SlogP: 0.2358  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.49655e-08  Sterimol/B1: 2.0976  Sterimol/B2: 2.09782  Sterimol/B3: 3.16238
  Sterimol/B4: 4.14877  Sterimol/L: 12.7355 
 
 Surface and Volume Properties
  Accessible surface: 377.472  Positive charged surface: 171.568  Negative charged surface: 205.904  Volume: 173.75
  Hydrophobic surface: 251.516  Hydrophilic surface: 125.956
 
 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:


MMs00045170
APOLLO-ZINC00158878