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NCID-ZINC05370791

 MMsINC code: MMs02455733
Type: Neutral
Formula: C7H10N4O4
SMILES:   OCCn1c(ncc1[N+](=O)[O-])\C=[N+](/[O-])\C
InChI:   InChI=1/C7H10N4O4/c1-9(13)5-6-8-4-7(11(14)15)10(6)2-3-12/h4-5,12H,2-3H2,1H3/b9-5+

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Potential Energy
Epot(MMFF94)=41.3094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.181 g/mol  logS: -1.04805  SlogP: -0.391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750916  Sterimol/B1: 2.42891  Sterimol/B2: 3.05359  Sterimol/B3: 4.24788
  Sterimol/B4: 5.23464  Sterimol/L: 11.0119 
 
 Surface and Volume Properties
  Accessible surface: 397.324  Positive charged surface: 232.113  Negative charged surface: 165.211  Volume: 180.25
  Hydrophobic surface: 225.92  Hydrophilic surface: 171.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.