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PUBCHEM-ZINC05883021

 MMsINC code: MMs03427248
Type: Neutral
Formula: C16H26N6
SMILES:   n1c(N)c2nc(CCCCC)c(nc2nc1N)CCCCC
InChI:   InChI=1/C16H26N6/c1-3-5-7-9-11-12(10-8-6-4-2)20-15-13(19-11)14(17)21-16(18)22-15/h3-10H2,1-2H3,(H4,17,18,20,21,22)

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Potential Energy
Epot(MMFF94)=30.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.426 g/mol  logS: -5.3004  SlogP: 3.04954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784291  Sterimol/B1: 2.24506  Sterimol/B2: 3.0109  Sterimol/B3: 3.78615
  Sterimol/B4: 11.1848  Sterimol/L: 15.1678 
 
 Surface and Volume Properties
  Accessible surface: 611.183  Positive charged surface: 471.767  Negative charged surface: 139.416  Volume: 313.5
  Hydrophobic surface: 348.395  Hydrophilic surface: 262.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.