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NCID-ZINC01601375

 MMsINC code: MMs02254305
Type: Neutral
Formula: C13H22N6
SMILES:   [nH]1c2c(nc1)c(nnc2NCCCC)NCCCC
InChI:   InChI=1/C13H22N6/c1-3-5-7-14-12-10-11(17-9-16-10)13(19-18-12)15-8-6-4-2/h9H,3-8H2,1-2H3,(H,14,18)(H,15,19)(H,16,17)

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Potential Energy
Epot(MMFF94)=31.6497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.361 g/mol  logS: -2.8431  SlogP: 2.7769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014232  Sterimol/B1: 2.37564  Sterimol/B2: 2.37602  Sterimol/B3: 2.45674
  Sterimol/B4: 8.23108  Sterimol/L: 18.3015 
 
 Surface and Volume Properties
  Accessible surface: 557.977  Positive charged surface: 443.609  Negative charged surface: 114.368  Volume: 271.875
  Hydrophobic surface: 387.334  Hydrophilic surface: 170.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02254306
NCID-ZINC01601375