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PHARMEK-ZINC00274324

 MMsINC code: MMs02617691
Type: Neutral
Formula: C13H19N3O
SMILES:   OC(CN1c2c(N(CCC)C1=N)cccc2)C
InChI:   InChI=1/C13H19N3O/c1-3-8-15-11-6-4-5-7-12(11)16(13(15)14)9-10(2)17/h4-7,10,14,17H,3,8-9H2,1-2H3/b14-13-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=45.5609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.315 g/mol  logS: -2.24898  SlogP: 2.03857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609485  Sterimol/B1: 2.68945  Sterimol/B2: 2.69058  Sterimol/B3: 3.27466
  Sterimol/B4: 7.50778  Sterimol/L: 13.5609 
 
 Surface and Volume Properties
  Accessible surface: 466.543  Positive charged surface: 318.96  Negative charged surface: 147.583  Volume: 243.375
  Hydrophobic surface: 336.965  Hydrophilic surface: 129.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.