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ASINEX-ZINC00178423

 MMsINC code: MMs00085555
Type: Neutral
Formula: C17H13NO2
SMILES:   O1C(=N\C(=C/c2ccccc2)\C1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H13NO2/c1-12-7-9-14(10-8-12)16-18-15(17(19)20-16)11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.296 g/mol  logS: -5.53093  SlogP: 3.33952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146568  Sterimol/B1: 2.63569  Sterimol/B2: 2.71791  Sterimol/B3: 3.71661
  Sterimol/B4: 3.77759  Sterimol/L: 17.214 
 
 Surface and Volume Properties
  Accessible surface: 503.913  Positive charged surface: 280.41  Negative charged surface: 223.504  Volume: 258.25
  Hydrophobic surface: 438.611  Hydrophilic surface: 65.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.