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CHEMBRIDGE-ZINC00301735

 MMsINC code: MMs00604059
Type: Neutral
Formula: C18H16N2O
SMILES:   O=Cc1cn(nc1-c1cc(ccc1C)C)-c1ccccc1
InChI:   InChI=1/C18H16N2O/c1-13-8-9-14(2)17(10-13)18-15(12-21)11-20(19-18)16-6-4-3-5-7-16/h3-12H,1-2H3

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Potential Energy
Epot(MMFF94)=74.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.339 g/mol  logS: -4.88792  SlogP: 3.96864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0608285  Sterimol/B1: 2.25333  Sterimol/B2: 4.61342  Sterimol/B3: 4.69772
  Sterimol/B4: 5.36572  Sterimol/L: 15.6665 
 
 Surface and Volume Properties
  Accessible surface: 525.845  Positive charged surface: 279.793  Negative charged surface: 246.052  Volume: 281.125
  Hydrophobic surface: 440.741  Hydrophilic surface: 85.104
 
 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.