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CHEMBRIDGE-ZINC00450127

 MMsINC code: MMs00618476
Type: Neutral
Formula: C19H15N3O
SMILES:   O=C1N(Nc2nc(cc(c12)-c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C19H15N3O/c1-13-12-16(14-8-4-2-5-9-14)17-18(20-13)21-22(19(17)23)15-10-6-3-7-11-15/h2-12H,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=99.7749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.349 g/mol  logS: -4.91742  SlogP: 4.04432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342065  Sterimol/B1: 2.29995  Sterimol/B2: 2.96396  Sterimol/B3: 3.22695
  Sterimol/B4: 10.0113  Sterimol/L: 14.4323 
 
 Surface and Volume Properties
  Accessible surface: 542.197  Positive charged surface: 310.209  Negative charged surface: 227.144  Volume: 294.375
  Hydrophobic surface: 474.282  Hydrophilic surface: 67.915
 
 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.