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PUBCHEM-ZINC05839489

 MMsINC code: MMs03409917
Type: Neutral
Formula: C13H26N6
SMILES:   n1cnc(N)c(N)c1NC(CCCN(CC)CC)C
InChI:   InChI=1/C13H26N6/c1-4-19(5-2)8-6-7-10(3)18-13-11(14)12(15)16-9-17-13/h9-10H,4-8,14H2,1-3H3,(H3,15,16,17,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=51.7206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.393 g/mol  logS: -1.43154  SlogP: 1.5634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166359  Sterimol/B1: 2.02582  Sterimol/B2: 3.78382  Sterimol/B3: 6.33614
  Sterimol/B4: 6.59992  Sterimol/L: 13.9761 
 
 Surface and Volume Properties
  Accessible surface: 560.039  Positive charged surface: 447.154  Negative charged surface: 112.885  Volume: 285.5
  Hydrophobic surface: 314.189  Hydrophilic surface: 245.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03409918
PUBCHEM-ZINC05839489