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NCID-ZINC01718453

 MMsINC code: MMs02343806
Type: Neutral
Formula: C12H21N6+
SMILES:   [NH+](CCNc1ncnc2n(ncc12)C)(CC)CC
InChI:   InChI=1/C12H20N6/c1-4-18(5-2)7-6-13-11-10-8-16-17(3)12(10)15-9-14-11/h8-9H,4-7H2,1-3H3,(H,13,14,15)/p+1

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Potential Energy
Epot(MMFF94)=37.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.342 g/mol  logS: -1.86461  SlogP: 0.0591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565021  Sterimol/B1: 2.0301  Sterimol/B2: 3.36147  Sterimol/B3: 5.18991
  Sterimol/B4: 5.25876  Sterimol/L: 16.295 
 
 Surface and Volume Properties
  Accessible surface: 510.405  Positive charged surface: 426.167  Negative charged surface: 78.8411  Volume: 259.625
  Hydrophobic surface: 351.421  Hydrophilic surface: 158.984
 
 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


MMs02343807
NCID-ZINC01718453