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CHEMBRIDGE-ZINC02886369

 MMsINC code: MMs00735953
Type: Neutral
Formula: C16H14N2O
SMILES:   o1nc(nc1-c1cc(ccc1)C)-c1ccccc1C
InChI:   InChI=1/C16H14N2O/c1-11-6-5-8-13(10-11)16-17-15(18-19-16)14-9-4-3-7-12(14)2/h3-10H,1-2H3

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Potential Energy
Epot(MMFF94)=88.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.301 g/mol  logS: -6.98541  SlogP: 4.02044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00585759  Sterimol/B1: 2.10528  Sterimol/B2: 2.51267  Sterimol/B3: 2.99569
  Sterimol/B4: 5.85682  Sterimol/L: 15.9593 
 
 Surface and Volume Properties
  Accessible surface: 494.728  Positive charged surface: 274.884  Negative charged surface: 219.844  Volume: 251.75
  Hydrophobic surface: 456.797  Hydrophilic surface: 37.931
 
 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.