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NCID-ZINC01697683

 MMsINC code: MMs02328196
Type: Neutral
Formula: C6H16N5O2+
SMILES:   O=[N+]([O-])NC(NCC[N+](C)(C)C)=N
InChI:   InChI=1/C6H16N5O2/c1-11(2,3)5-4-8-6(7)9-10(12)13/h4-5H2,1-3H3,(H3,7,8,9)/q+1

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Potential Energy
Epot(MMFF94)=28.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.227 g/mol  logS: -0.44523  SlogP: -1.00173  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0901487  Sterimol/B1: 3.14457  Sterimol/B2: 3.19646  Sterimol/B3: 3.5736
  Sterimol/B4: 3.57564  Sterimol/L: 13.7063 
 
 Surface and Volume Properties
  Accessible surface: 390.609  Positive charged surface: 284.781  Negative charged surface: 105.828  Volume: 179.375
  Hydrophobic surface: 160.001  Hydrophilic surface: 230.608
 
 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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Ions/Tautomers related molecules: no related molecules available.