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IBS-ZINC02846572

 MMsINC code: MMs01870199
Type: Neutral
Formula: C13H19N3O
SMILES:   OCCNc1nc2c(n1CC(C)C)cccc2
InChI:   InChI=1/C13H19N3O/c1-10(2)9-16-12-6-4-3-5-11(12)15-13(16)14-7-8-17/h3-6,10,17H,7-9H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=32.6947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.315 g/mol  logS: -2.625  SlogP: 2.3629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789475  Sterimol/B1: 2.12516  Sterimol/B2: 2.94714  Sterimol/B3: 3.48341
  Sterimol/B4: 9.0949  Sterimol/L: 13.1858 
 
 Surface and Volume Properties
  Accessible surface: 476.85  Positive charged surface: 342.954  Negative charged surface: 133.895  Volume: 241.125
  Hydrophobic surface: 353.132  Hydrophilic surface: 123.718
 
 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.