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PUBCHEM-ZINC05755860

 MMsINC code: MMs03372086
Type: Neutral
Formula: C17H14N2O
SMILES:   o1c(nnc1\C=C\c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C17H14N2O/c1-13-6-5-9-15(12-13)17-19-18-16(20-17)11-10-14-7-3-2-4-8-14/h2-12H,1H3/b11-10+

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Potential Energy
Epot(MMFF94)=65.8533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.312 g/mol  logS: -5.90493  SlogP: 4.21542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00194044  Sterimol/B1: 2.10419  Sterimol/B2: 2.51224  Sterimol/B3: 2.56268
  Sterimol/B4: 5.83895  Sterimol/L: 18.3576 
 
 Surface and Volume Properties
  Accessible surface: 529.787  Positive charged surface: 270.97  Negative charged surface: 258.817  Volume: 267.625
  Hydrophobic surface: 461.562  Hydrophilic surface: 68.225
 
 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.