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NCID-ZINC04202243

 MMsINC code: MMs02383002
Type: Neutral
Formula: C7H4N2O6
SMILES:   OC(=O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChI:   InChI=1/C7H4N2O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)

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Potential Energy
Epot(MMFF94)=43.6794 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: 0.0264234  Sterimol/B1: 2.56285  Sterimol/B2: 2.86313  Sterimol/B3: 2.867
  Sterimol/B4: 6.66791  Sterimol/L: 11.1269 
 
 Surface and Volume Properties
  Accessible surface: 346.894  Positive charged surface: 124.599  Negative charged surface: 222.295  Volume: 153.125
  Hydrophobic surface: 123.681  Hydrophilic surface: 223.213
 
 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


MMs02383003
NCID-ZINC04202243