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IFLAB-ZINC05255822

 MMsINC code: MMs02085596
Type: Neutral
Formula: C13H24N6
SMILES:   n1c(nc(nc1NC(C)C)NC(C)C)N1CCCC1
InChI:   InChI=1/C13H24N6/c1-9(2)14-11-16-12(15-10(3)4)18-13(17-11)19-7-5-6-8-19/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-10.4041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.377 g/mol  logS: -3.63697  SlogP: 2.1124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876041  Sterimol/B1: 2.29577  Sterimol/B2: 2.41912  Sterimol/B3: 4.42883
  Sterimol/B4: 9.56114  Sterimol/L: 13.2594 
 
 Surface and Volume Properties
  Accessible surface: 536.763  Positive charged surface: 425.232  Negative charged surface: 111.531  Volume: 279
  Hydrophobic surface: 365.467  Hydrophilic surface: 171.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.