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ACROSORGANICS-ZINC04743013

 MMsINC code: MMs00018546
Type: Neutral
Formula: C7H4N2O6
SMILES:   OC(=O)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1
InChI:   InChI=1/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)

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Potential Energy
Epot(MMFF94)=53.8791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.117 g/mol  logS: -2.93474  SlogP: 1.2012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149221  Sterimol/B1: 2.44486  Sterimol/B2: 2.56998  Sterimol/B3: 2.87739
  Sterimol/B4: 5.85945  Sterimol/L: 11.3198 
 
 Surface and Volume Properties
  Accessible surface: 357.8  Positive charged surface: 120.499  Negative charged surface: 237.301  Volume: 154.125
  Hydrophobic surface: 112.187  Hydrophilic surface: 245.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00018547
ACROSORGANICS-ZINC04743013