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NCID-ZINC01713263

 MMsINC code: MMs02339818
Type: Neutral
Formula: C13H27N6+
SMILES:   [NH+](CCCC(Nc1ncnc(N)c1N)C)(CC)CC
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)/p+1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=39.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.401 g/mol  logS: -1.40715  SlogP: 0.1463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167145  Sterimol/B1: 2.45769  Sterimol/B2: 3.32202  Sterimol/B3: 6.17898
  Sterimol/B4: 6.30045  Sterimol/L: 14.7329 
 
 Surface and Volume Properties
  Accessible surface: 563.917  Positive charged surface: 459.661  Negative charged surface: 104.256  Volume: 291.25
  Hydrophobic surface: 309.567  Hydrophilic surface: 254.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs02339819
NCID-ZINC01713263