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NCID-ZINC01619693

 MMsINC code: MMs02268096
Type: Ionized
Formula: C14H3N2O8-3
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)/p-3

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Potential Energy
Epot(MMFF94)=104.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.184 g/mol  logS: -2.87211  SlogP: -3.4538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152418  Sterimol/B1: 2.68425  Sterimol/B2: 3.02812  Sterimol/B3: 3.7304
  Sterimol/B4: 6.48843  Sterimol/L: 14.4014 
 
 Surface and Volume Properties
  Accessible surface: 481.988  Positive charged surface: 140.888  Negative charged surface: 341.1  Volume: 242.375
  Hydrophobic surface: 81.9577  Hydrophilic surface: 400.0303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 6  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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MMs02268095
NCID-ZINC01619693