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NCID-ZINC01667139

 MMsINC code: MMs02303310
Type: Neutral
Formula: C8H19N5O2
SMILES:   O=[N+]([O-])NC(NCCCN(CC)CC)=N
InChI:   InChI=1/C8H19N5O2/c1-3-12(4-2)7-5-6-10-8(9)11-13(14)15/h3-7H2,1-2H3,(H3,9,10,11)

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Potential Energy
Epot(MMFF94)=-14.2053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.273 g/mol  logS: -1.4318  SlogP: 0.02397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0507239  Sterimol/B1: 3.09939  Sterimol/B2: 3.31744  Sterimol/B3: 3.97622
  Sterimol/B4: 4.72799  Sterimol/L: 14.9838 
 
 Surface and Volume Properties
  Accessible surface: 464.954  Positive charged surface: 312.012  Negative charged surface: 152.942  Volume: 211.875
  Hydrophobic surface: 235.017  Hydrophilic surface: 229.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs02303311
NCID-ZINC01667139