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ASINEX-ZINC00047185

 MMsINC code: MMs00064190
Type: Neutral
Formula: C19H15NO2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1cc(ccc1)C(=O)C
InChI:   InChI=1/C19H15NO2/c1-13(21)15-6-4-7-16(11-15)20-12-18-17-8-3-2-5-14(17)9-10-19(18)22/h2-12,22H,1H3/b20-12+

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Potential Energy
Epot(MMFF94)=90.3755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.334 g/mol  logS: -5.13782  SlogP: 4.4986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315065  Sterimol/B1: 2.38691  Sterimol/B2: 4.0109  Sterimol/B3: 4.86139
  Sterimol/B4: 5.04257  Sterimol/L: 16.5498 
 
 Surface and Volume Properties
  Accessible surface: 540.533  Positive charged surface: 290.338  Negative charged surface: 238.66  Volume: 286.125
  Hydrophobic surface: 450.264  Hydrophilic surface: 90.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.