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IBS-ZINC05131967

 MMsINC code: MMs01923926
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-/m1/s1

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Potential Energy
Epot(MMFF94)=43.0521 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: 0.0823378  Sterimol/B1: 2.4606  Sterimol/B2: 2.90051  Sterimol/B3: 3.22919
  Sterimol/B4: 3.38458  Sterimol/L: 14.1469 
 
 Surface and Volume Properties
  Accessible surface: 374.387  Positive charged surface: 144.547  Negative charged surface: 229.841  Volume: 149.875
  Hydrophobic surface: 88.5409  Hydrophilic surface: 285.8461
 
 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.