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NCID-ZINC01615463

 MMsINC code: MMs02265121
Type: Ionized
Formula: C6H16N5O2+
SMILES:   O=[N+]([O-])NC(NCCC[NH+](C)C)=N
InChI:   InChI=1/C6H15N5O2/c1-10(2)5-3-4-8-6(7)9-11(12)13/h3-5H2,1-2H3,(H3,7,8,9)/p+1

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Potential Energy
Epot(MMFF94)=-28.3205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.227 g/mol  logS: -0.75299  SlogP: -2.17333  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0457304  Sterimol/B1: 2.86803  Sterimol/B2: 2.94616  Sterimol/B3: 3.06704
  Sterimol/B4: 3.83206  Sterimol/L: 14.456 
 
 Surface and Volume Properties
  Accessible surface: 415.772  Positive charged surface: 301.433  Negative charged surface: 114.339  Volume: 183.625
  Hydrophobic surface: 173.838  Hydrophilic surface: 241.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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:


MMs02265120
NCID-ZINC01615463