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PUBCHEM-ZINC03105776

 MMsINC code: MMs02994669
Type: Neutral
Formula: C15H16N2O2
SMILES:   o1cccc1C(=O)NN\C(=C/CC)\c1ccccc1
InChI:   InChI=1/C15H16N2O2/c1-2-7-13(12-8-4-3-5-9-12)16-17-15(18)14-10-6-11-19-14/h3-11,16H,2H2,1H3,(H,17,18)/b13-7-

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Potential Energy
Epot(MMFF94)=77.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -3.84172  SlogP: 2.9651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471064  Sterimol/B1: 2.44858  Sterimol/B2: 2.55569  Sterimol/B3: 3.59187
  Sterimol/B4: 8.95914  Sterimol/L: 14.4307 
 
 Surface and Volume Properties
  Accessible surface: 513.818  Positive charged surface: 289.942  Negative charged surface: 223.876  Volume: 256.875
  Hydrophobic surface: 425.813  Hydrophilic surface: 88.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.