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NCID-ZINC06041248

 MMsINC code: MMs02519452
Type: Neutral
Formula: C19H17N3O2
SMILES:   O=C/1Nc2c(cc(cc2)C(C)C)\C\1=C\1/Nc2c(cccc2)/C/1=N/O
InChI:   InChI=1/C19H17N3O2/c1-10(2)11-7-8-15-13(9-11)16(19(23)21-15)18-17(22-24)12-5-3-4-6-14(12)20-18/h3-10,20,24H,1-2H3,(H,21,23)/b18-16-,22-17+

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Potential Energy
Epot(MMFF94)=134.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -5.65446  SlogP: 3.7772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375693  Sterimol/B1: 2.38495  Sterimol/B2: 2.82954  Sterimol/B3: 4.85439
  Sterimol/B4: 7.48247  Sterimol/L: 15.1069 
 
 Surface and Volume Properties
  Accessible surface: 541.565  Positive charged surface: 337.63  Negative charged surface: 203.935  Volume: 302.75
  Hydrophobic surface: 357.78  Hydrophilic surface: 183.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.