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NCID-ZINC01582136

 MMsINC code: MMs02239286
Type: Neutral
Formula: C17H13NO2
SMILES:   O1C(=N\C(=C(/C)\c2ccccc2)\C1=O)c1ccccc1
InChI:   InChI=1/C17H13NO2/c1-12(13-8-4-2-5-9-13)15-17(19)20-16(18-15)14-10-6-3-7-11-14/h2-11H,1H3/b15-12-

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Potential Energy
Epot(MMFF94)=76.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.296 g/mol  logS: -5.07396  SlogP: 3.4212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056101  Sterimol/B1: 3.05305  Sterimol/B2: 3.30445  Sterimol/B3: 3.53869
  Sterimol/B4: 7.55275  Sterimol/L: 13.6302 
 
 Surface and Volume Properties
  Accessible surface: 505.651  Positive charged surface: 278.701  Negative charged surface: 226.95  Volume: 261.75
  Hydrophobic surface: 434.216  Hydrophilic surface: 71.435
 
 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.