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CHEMDIV-ZINC06822994

 MMsINC code: MMs01044459
Type: Neutral
Formula: C19H17N3O2
SMILES:   o1c(nnc1-c1ccccc1)C1CC(=O)N(C1)c1ccc(cc1)C
InChI:   InChI=1/C19H17N3O2/c1-13-7-9-16(10-8-13)22-12-15(11-17(22)23)19-21-20-18(24-19)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=74.0172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -5.48844  SlogP: 3.56552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361907  Sterimol/B1: 2.796  Sterimol/B2: 3.70296  Sterimol/B3: 3.86389
  Sterimol/B4: 6.15791  Sterimol/L: 19.6808 
 
 Surface and Volume Properties
  Accessible surface: 583.888  Positive charged surface: 331.966  Negative charged surface: 251.922  Volume: 307.875
  Hydrophobic surface: 489.646  Hydrophilic surface: 94.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.