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CHEMBLOCK-ZINC02147511

 MMsINC code: MMs00529616
Type: Neutral
Formula: C7H3BrN2O6
SMILES:   Brc1cc(C(O)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C7H3BrN2O6/c8-4-1-3(7(11)12)5(9(13)14)2-6(4)10(15)16/h1-2H,(H,11,12)

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Potential Energy
Epot(MMFF94)=75.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.013 g/mol  logS: -4.02513  SlogP: 1.9637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130626  Sterimol/B1: 2.53938  Sterimol/B2: 2.6864  Sterimol/B3: 3.52315
  Sterimol/B4: 6.30574  Sterimol/L: 11.0386 
 
 Surface and Volume Properties
  Accessible surface: 380.136  Positive charged surface: 102.834  Negative charged surface: 277.302  Volume: 178.25
  Hydrophobic surface: 153.49  Hydrophilic surface: 226.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00529617
CHEMBLOCK-ZINC02147511