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PUBCHEM-ZINC00584795

 MMsINC code: MMs02710694
Type: Neutral
Formula: C19H14N2O2
SMILES:   O1c2c(c3c(cc2)cccc3)C(C(C#N)=C1N)c1oc(cc1)C
InChI:   InChI=1/C19H14N2O2/c1-11-6-8-15(22-11)18-14(10-20)19(21)23-16-9-7-12-4-2-3-5-13(12)17(16)18/h2-9,18H,21H2,1H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=67.7647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.333 g/mol  logS: -6.23029  SlogP: 3.9594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304791  Sterimol/B1: 2.36945  Sterimol/B2: 2.67556  Sterimol/B3: 6.95992
  Sterimol/B4: 8.25249  Sterimol/L: 12.1063 
 
 Surface and Volume Properties
  Accessible surface: 530.27  Positive charged surface: 286.695  Negative charged surface: 234.27  Volume: 286.875
  Hydrophobic surface: 405.93  Hydrophilic surface: 124.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.