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OAKWOOD-ZINC04294283

 MMsINC code: MMs02551840
Type: Ionized
Formula: C10H7N2O2-
SMILES:   O=C([O-])c1cc(ccc1)-c1cn[nH]c1
InChI:   InChI=1/C10H8N2O2/c13-10(14)8-3-1-2-7(4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.178 g/mol  logS: -2.47715  SlogP: 0.4402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156424  Sterimol/B1: 2.33455  Sterimol/B2: 2.5262  Sterimol/B3: 2.62245
  Sterimol/B4: 6.41582  Sterimol/L: 12.2818 
 
 Surface and Volume Properties
  Accessible surface: 369.083  Positive charged surface: 179.406  Negative charged surface: 189.677  Volume: 171.75
  Hydrophobic surface: 193.894  Hydrophilic surface: 175.189
 
 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:


MMs02551839
OAKWOOD-ZINC04294283