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PUBCHEM-ZINC06472775

 MMsINC code: MMs03753156
Type: Ionized
Formula: C7H2BrNO4-2
SMILES:   Brc1ccc(nc1C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H4BrNO4/c8-3-1-2-4(6(10)11)9-5(3)7(12)13/h1-2H,(H,10,11)(H,12,13)/p-2

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Potential Energy
Epot(MMFF94)=87.3694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244 g/mol  logS: -1.98267  SlogP: -1.4289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379969  Sterimol/B1: 2.57059  Sterimol/B2: 2.94495  Sterimol/B3: 2.94505
  Sterimol/B4: 5.82021  Sterimol/L: 10.4726 
 
 Surface and Volume Properties
  Accessible surface: 350.634  Positive charged surface: 86.4487  Negative charged surface: 264.185  Volume: 159.5
  Hydrophobic surface: 160.248  Hydrophilic surface: 190.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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MMs03753155
PUBCHEM-ZINC06472775