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NCID-ZINC01653347

 MMsINC code: MMs02292380
Type: Neutral
Formula: C15H14N2O2
SMILES:   O(C(=O)c1c2n(nc1C)-c1c(C=C2)cccc1)CC
InChI:   InChI=1/C15H14N2O2/c1-3-19-15(18)14-10(2)16-17-12-7-5-4-6-11(12)8-9-13(14)17/h4-9H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=60.9736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.289 g/mol  logS: -3.31582  SlogP: 2.84122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438227  Sterimol/B1: 2.15567  Sterimol/B2: 3.32957  Sterimol/B3: 4.76765
  Sterimol/B4: 6.73775  Sterimol/L: 15.2822 
 
 Surface and Volume Properties
  Accessible surface: 494.904  Positive charged surface: 281.999  Negative charged surface: 212.905  Volume: 248.75
  Hydrophobic surface: 426.825  Hydrophilic surface: 68.079
 
 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.