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NCID-ZINC01619693

 MMsINC code: MMs02268095
Type: Neutral
Formula: C14H6N2O8
SMILES:   O=C1c2cc([nH]c2-c2c(nc(C(O)=O)c(c2)C(O)=O)C1=O)C(O)=O
InChI:   InChI=1/C14H6N2O8/c17-10-4-2-6(13(21)22)15-7(4)3-1-5(12(19)20)9(14(23)24)16-8(3)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=88.3065 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: 0.0129074  Sterimol/B1: 2.60463  Sterimol/B2: 2.74966  Sterimol/B3: 4.16328
  Sterimol/B4: 6.45555  Sterimol/L: 14.7797 
 
 Surface and Volume Properties
  Accessible surface: 497.054  Positive charged surface: 235.692  Negative charged surface: 261.362  Volume: 248.125
  Hydrophobic surface: 74.5541  Hydrophilic surface: 422.4999
 
 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


MMs02268096
NCID-ZINC01619693