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PUBCHEM-ZINC01532545

 MMsINC code: MMs02813633
Type: Neutral
Formula: C14H6N2O8
SMILES:   O=C1c2cc([nH]c2-c2c(nc(cc2C(O)=O)C(O)=O)C1=O)C(O)=O
InChI:   InChI=1/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=79.9407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.208 g/mol  logS: -2.09076  SlogP: 0.5503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109495  Sterimol/B1: 2.65533  Sterimol/B2: 2.77454  Sterimol/B3: 4.07939
  Sterimol/B4: 7.03277  Sterimol/L: 14.9771 
 
 Surface and Volume Properties
  Accessible surface: 493.755  Positive charged surface: 228.322  Negative charged surface: 265.433  Volume: 248.125
  Hydrophobic surface: 76.4367  Hydrophilic surface: 417.3183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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


MMs02813634
PUBCHEM-ZINC01532545