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PUBCHEM-ZINC05356421

 MMsINC code: MMs03247130
Type: Neutral
Formula: C11H19N4O4+
SMILES:   O(CCC([N+](=O)[O-])(C)C)Cn1cc[n+](C)c1\C=N\O
InChI:   InChI=1/C11H18N4O4/c1-11(2,15(17)18)4-7-19-9-14-6-5-13(3)10(14)8-12-16/h5-6,8H,4,7,9H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=79.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.297 g/mol  logS: -0.87092  SlogP: 1.1658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0452342  Sterimol/B1: 2.37257  Sterimol/B2: 4.02606  Sterimol/B3: 4.87663
  Sterimol/B4: 5.48162  Sterimol/L: 15.0895 
 
 Surface and Volume Properties
  Accessible surface: 518.077  Positive charged surface: 380.29  Negative charged surface: 137.786  Volume: 255.375
  Hydrophobic surface: 251.022  Hydrophilic surface: 267.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.