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FRINTON-ZINC02517024

 MMsINC code: MMs01728014
Type: Neutral
Formula: C6H10N2O8
SMILES:   OC1C([N+](=O)[O-])C(O)C(O)C([N+](=O)[O-])C1O
InChI:   InChI=1/C6H10N2O8/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h1-6,9-12H/t1-,2+,3-,4-,5+,6+

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Potential Energy
Epot(MMFF94)=60.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.152 g/mol  logS: -0.45064  SlogP: -3.2658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.437016  Sterimol/B1: 3.00747  Sterimol/B2: 3.59672  Sterimol/B3: 4.39146
  Sterimol/B4: 4.84823  Sterimol/L: 9.00436 
 
 Surface and Volume Properties
  Accessible surface: 357.3  Positive charged surface: 182.323  Negative charged surface: 174.977  Volume: 168.5
  Hydrophobic surface: 78.9294  Hydrophilic surface: 278.3706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01728015
FRINTON-ZINC02517024