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OAKWOOD-ZINC04244087

 MMsINC code: MMs02549292
Type: Neutral
Formula: C12H10N2O2
SMILES:   OC(=O)c1cc(ccc1)-c1ncccc1N
InChI:   InChI=1/C12H10N2O2/c13-10-5-2-6-14-11(10)8-3-1-4-9(7-8)12(15)16/h1-7H,13H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.224 g/mol  logS: -2.2122  SlogP: 2.029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463495  Sterimol/B1: 2.097  Sterimol/B2: 2.49016  Sterimol/B3: 3.50581
  Sterimol/B4: 6.19284  Sterimol/L: 13.2109 
 
 Surface and Volume Properties
  Accessible surface: 410.46  Positive charged surface: 254.607  Negative charged surface: 153.625  Volume: 200.875
  Hydrophobic surface: 255.422  Hydrophilic surface: 155.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02549293
OAKWOOD-ZINC04244087