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PUBCHEM-ZINC05059409

 MMsINC code: MMs03194545
Type: Neutral
Formula: C16H16N2O2
SMILES:   O(\N=C(/N)\c1ccccc1)C(=O)c1cc(ccc1C)C
InChI:   InChI=1/C16H16N2O2/c1-11-8-9-12(2)14(10-11)16(19)20-18-15(17)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,17,18)

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Potential Energy
Epot(MMFF94)=107.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -4.87607  SlogP: 2.78074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00578224  Sterimol/B1: 2.06938  Sterimol/B2: 2.32509  Sterimol/B3: 2.50132
  Sterimol/B4: 7.62893  Sterimol/L: 16.2994 
 
 Surface and Volume Properties
  Accessible surface: 527.692  Positive charged surface: 305.721  Negative charged surface: 221.971  Volume: 267.125
  Hydrophobic surface: 436.691  Hydrophilic surface: 91.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.