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CHEMBLOCK-ZINC00128450

 MMsINC code: MMs00500692
Type: Neutral
Formula: C15H14N2O2
SMILES:   O1C(=Cc2n(nc(c2C1=O)C)-c1ccc(cc1)C)C
InChI:   InChI=1/C15H14N2O2/c1-9-4-6-12(7-5-9)17-13-8-10(2)19-15(18)14(13)11(3)16-17/h4-8H,1-3H3

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Potential Energy
Epot(MMFF94)=91.3258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.289 g/mol  logS: -3.88209  SlogP: 3.02034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366117  Sterimol/B1: 2.70432  Sterimol/B2: 2.75351  Sterimol/B3: 5.22333
  Sterimol/B4: 5.81164  Sterimol/L: 13.7995 
 
 Surface and Volume Properties
  Accessible surface: 491.286  Positive charged surface: 262.851  Negative charged surface: 228.435  Volume: 245.625
  Hydrophobic surface: 421.974  Hydrophilic surface: 69.312
 
 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.