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PUBCHEM-ZINC02018484

 MMsINC code: MMs02854114
Type: Neutral
Formula: C9H18N6
SMILES:   n1c(nc(nc1NC(C)C)N)NC(C)C
InChI:   InChI=1/C9H18N6/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H4,10,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-77.3343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.285 g/mol  logS: -2.87806  SlogP: 1.0944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722489  Sterimol/B1: 2.39542  Sterimol/B2: 2.49057  Sterimol/B3: 4.2748
  Sterimol/B4: 6.15481  Sterimol/L: 14.1853 
 
 Surface and Volume Properties
  Accessible surface: 466.637  Positive charged surface: 356.791  Negative charged surface: 109.847  Volume: 215
  Hydrophobic surface: 226.714  Hydrophilic surface: 239.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.