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NCID-ZINC05763119

 MMsINC code: MMs02496430
Type: Neutral
Formula: C19H14N2O
SMILES:   O=C1C=C(Nc2nc(ccc12)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H14N2O/c1-12-9-10-16-18(22)11-17(21-19(16)20-12)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=72.3455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.334 g/mol  logS: -5.21875  SlogP: 4.19252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0726387  Sterimol/B1: 2.41009  Sterimol/B2: 2.96222  Sterimol/B3: 4.58417
  Sterimol/B4: 6.7721  Sterimol/L: 14.4824 
 
 Surface and Volume Properties
  Accessible surface: 514.854  Positive charged surface: 280.875  Negative charged surface: 224.088  Volume: 279.875
  Hydrophobic surface: 440.818  Hydrophilic surface: 74.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.