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PUBCHEM-ZINC05187557

 MMsINC code: MMs03221644
Type: Neutral
Formula: C7H6N2O4
SMILES:   O=C/1C=CC(N(O)O)=C\C\1=C\N=O
InChI:   InChI=1/C7H6N2O4/c10-7-2-1-6(9(12)13)3-5(7)4-8-11/h1-4,12-13H/b5-4+

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Potential Energy
Epot(MMFF94)=47.2029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.135 g/mol  logS: -1.15564  SlogP: 0.7399  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.69165e-07  Sterimol/B1: 2.09756  Sterimol/B2: 2.09759  Sterimol/B3: 3.27332
  Sterimol/B4: 5.88703  Sterimol/L: 10.9049 
 
 Surface and Volume Properties
  Accessible surface: 347.764  Positive charged surface: 164.202  Negative charged surface: 183.562  Volume: 148.75
  Hydrophobic surface: 211.31  Hydrophilic surface: 136.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.