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PUBCHEM-ZINC00513507

 MMsINC code: MMs02697182
Type: Neutral
Formula: C13H19N3O
SMILES:   OCC(Nc1nc2c(n1CC)cccc2)(C)C
InChI:   InChI=1/C13H19N3O/c1-4-16-11-8-6-5-7-10(11)14-12(16)15-13(2,3)9-17/h5-8,17H,4,9H2,1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=44.6308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.315 g/mol  logS: -2.87588  SlogP: 2.5054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927201  Sterimol/B1: 2.5549  Sterimol/B2: 2.90105  Sterimol/B3: 4.26942
  Sterimol/B4: 7.8866  Sterimol/L: 13.9858 
 
 Surface and Volume Properties
  Accessible surface: 469.05  Positive charged surface: 325.969  Negative charged surface: 143.081  Volume: 243.625
  Hydrophobic surface: 349.643  Hydrophilic surface: 119.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.