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CHEMBRIDGE-ZINC04006419

 MMsINC code: MMs00758592
Type: Neutral
Formula: C13H19N3O
SMILES:   O=C1CC(Cc2nc(nc(c12)CCC)N)(C)C
InChI:   InChI=1/C13H19N3O/c1-4-5-8-11-9(16-12(14)15-8)6-13(2,3)7-10(11)17/h4-7H2,1-3H3,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=22.8666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.315 g/mol  logS: -3.39657  SlogP: 2.16634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119487  Sterimol/B1: 2.27162  Sterimol/B2: 3.36796  Sterimol/B3: 3.76223
  Sterimol/B4: 8.07762  Sterimol/L: 12.5257 
 
 Surface and Volume Properties
  Accessible surface: 454.33  Positive charged surface: 329.605  Negative charged surface: 124.724  Volume: 235.375
  Hydrophobic surface: 275.982  Hydrophilic surface: 178.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.