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AURORAFEINCHEMIE-ZINC06733575

 MMsINC code: MMs00480395
Type: Ionized
Formula: C12H9N2O2-
SMILES:   O=C([O-])c1ccc(nc1)Nc1ccccc1
InChI:   InChI=1/C12H10N2O2/c15-12(16)9-6-7-11(13-8-9)14-10-4-2-1-3-5-10/h1-8H,(H,13,14)(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.216 g/mol  logS: -2.28817  SlogP: 1.1887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00911756  Sterimol/B1: 2.31478  Sterimol/B2: 2.55021  Sterimol/B3: 3.30177
  Sterimol/B4: 4.8069  Sterimol/L: 14.3507 
 
 Surface and Volume Properties
  Accessible surface: 419.944  Positive charged surface: 221.326  Negative charged surface: 198.618  Volume: 201.75
  Hydrophobic surface: 301.754  Hydrophilic surface: 118.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00480394
AURORAFEINCHEMIE-ZINC06733575