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PUBCHEM-ZINC05841449

 MMsINC code: MMs03410986
Type: Ionized
Formula: C11H20ClN6+
SMILES:   Clc1nc(nc(n1)N)NCCC[NH+]1CCCCC1
InChI:   InChI=1/C11H19ClN6/c12-9-15-10(13)17-11(16-9)14-5-4-8-18-6-2-1-3-7-18/h1-8H2,(H3,13,14,15,16,17)/p+1

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Potential Energy
Epot(MMFF94)=-72.2813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.776 g/mol  logS: -3.33647  SlogP: -0.022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374568  Sterimol/B1: 3.29034  Sterimol/B2: 3.31736  Sterimol/B3: 3.44999
  Sterimol/B4: 5.60532  Sterimol/L: 16.775 
 
 Surface and Volume Properties
  Accessible surface: 529.08  Positive charged surface: 385.828  Negative charged surface: 143.252  Volume: 257.25
  Hydrophobic surface: 345.526  Hydrophilic surface: 183.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03410985
PUBCHEM-ZINC05841449