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CHEMDIV-ZINC06901816

 MMsINC code: MMs01059519
Type: Neutral
Formula: C15H17N3O2
SMILES:   o1nc(c2CC(CCc12)C)C(=O)NCc1ncccc1
InChI:   InChI=1/C15H17N3O2/c1-10-5-6-13-12(8-10)14(18-20-13)15(19)17-9-11-4-2-3-7-16-11/h2-4,7,10H,5-6,8-9H2,1H3,(H,17,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=58.5235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -2.59699  SlogP: 2.39074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438875  Sterimol/B1: 2.3346  Sterimol/B2: 3.63227  Sterimol/B3: 3.64038
  Sterimol/B4: 5.93142  Sterimol/L: 16.7666 
 
 Surface and Volume Properties
  Accessible surface: 522.073  Positive charged surface: 356.86  Negative charged surface: 165.213  Volume: 262.5
  Hydrophobic surface: 409.922  Hydrophilic surface: 112.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.