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PUBCHEM-ZINC05685751

 MMsINC code: MMs03347421
Type: Neutral
Formula: C10H8N2O6
SMILES:   O=C/1C=CC(N(O)O)=C\C\1=N\C(=O)\C=C\C(O)=O
InChI:   InChI=1/C10H8N2O6/c13-8-2-1-6(12(17)18)5-7(8)11-9(14)3-4-10(15)16/h1-5,17-18H,(H,15,16)/b4-3+,11-7+

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Potential Energy
Epot(MMFF94)=49.6763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.182 g/mol  logS: -1.76115  SlogP: -0.302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0366914  Sterimol/B1: 2.89495  Sterimol/B2: 3.83686  Sterimol/B3: 4.75819
  Sterimol/B4: 5.4779  Sterimol/L: 13.7733 
 
 Surface and Volume Properties
  Accessible surface: 450.548  Positive charged surface: 216.37  Negative charged surface: 234.178  Volume: 205.625
  Hydrophobic surface: 154.269  Hydrophilic surface: 296.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03347422
PUBCHEM-ZINC05685751