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NCID-ZINC01708962

 MMsINC code: MMs02336659
Type: Neutral
Formula: C15H13NO2
SMILES:   Oc1ccccc1\C=N\c1ccccc1C(=O)C
InChI:   InChI=1/C15H13NO2/c1-11(17)13-7-3-4-8-14(13)16-10-12-6-2-5-9-15(12)18/h2-10,18H,1H3/b16-10+

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Potential Energy
Epot(MMFF94)=82.1142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.274 g/mol  logS: -3.25994  SlogP: 3.3454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598916  Sterimol/B1: 2.40494  Sterimol/B2: 2.49247  Sterimol/B3: 4.03157
  Sterimol/B4: 7.56209  Sterimol/L: 13.87 
 
 Surface and Volume Properties
  Accessible surface: 463.978  Positive charged surface: 284.657  Negative charged surface: 179.322  Volume: 237.5
  Hydrophobic surface: 395.661  Hydrophilic surface: 68.317
 
 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.