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PUBCHEM-ZINC05669798

 MMsINC code: MMs03341410
Type: Neutral
Formula: C13H22N6
SMILES:   n1c(nc(N2CCNCC2)cc1N1CCNCC1)C
InChI:   InChI=1/C13H22N6/c1-11-16-12(18-6-2-14-3-7-18)10-13(17-11)19-8-4-15-5-9-19/h10,14-15H,2-9H2,1H3

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Potential Energy
Epot(MMFF94)=132.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.361 g/mol  logS: -0.58893  SlogP: -0.39578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561182  Sterimol/B1: 1.969  Sterimol/B2: 3.24055  Sterimol/B3: 3.24272
  Sterimol/B4: 7.98389  Sterimol/L: 14.4507 
 
 Surface and Volume Properties
  Accessible surface: 511.759  Positive charged surface: 453.489  Negative charged surface: 58.2702  Volume: 265.125
  Hydrophobic surface: 399.083  Hydrophilic surface: 112.676
 
 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


MMs03341411
PUBCHEM-ZINC05669798