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IBS-ZINC05132006

 MMsINC code: MMs01923927
Type: Neutral
Formula: C4H8N2O8
SMILES:   O([N+](=O)[O-])CC(O)C(O)CO[N+](=O)[O-]
InChI:   InChI=1/C4H8N2O8/c7-3(1-13-5(9)10)4(8)2-14-6(11)12/h3-4,7-8H,1-2H2/t3-,4+

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Potential Energy
Epot(MMFF94)=43.0252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.114 g/mol  logS: -0.97244  SlogP: -1.8752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0674363  Sterimol/B1: 2.72489  Sterimol/B2: 3.08916  Sterimol/B3: 3.38564
  Sterimol/B4: 3.70695  Sterimol/L: 14.1419 
 
 Surface and Volume Properties
  Accessible surface: 376.562  Positive charged surface: 147.172  Negative charged surface: 229.39  Volume: 151.125
  Hydrophobic surface: 81.3974  Hydrophilic surface: 295.1646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.