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NCID-ZINC01562363

 MMsINC code: MMs02224342
Type: Neutral
Formula: C11H19N6+
SMILES:   [NH+](CCn1ncc2c1ncnc2N)(CC)CC
InChI:   InChI=1/C11H18N6/c1-3-16(4-2)5-6-17-11-9(7-15-17)10(12)13-8-14-11/h7-8H,3-6H2,1-2H3,(H2,12,13,14)/p+1

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Potential Energy
Epot(MMFF94)=15.2007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.315 g/mol  logS: -1.78903  SlogP: -0.4004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650601  Sterimol/B1: 2.26556  Sterimol/B2: 3.06172  Sterimol/B3: 3.44834
  Sterimol/B4: 6.59558  Sterimol/L: 14.3254 
 
 Surface and Volume Properties
  Accessible surface: 474.114  Positive charged surface: 378.439  Negative charged surface: 90.1842  Volume: 240.875
  Hydrophobic surface: 262.873  Hydrophilic surface: 211.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs02224343
NCID-ZINC01562363