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PUBCHEM-ZINC03160586

 MMsINC code: MMs03003307
Type: Ionized
Formula: C7H2BrN2O6-
SMILES:   Brc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H3BrN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.005 g/mol  logS: -4.28558  SlogP: 0.629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718683  Sterimol/B1: 2.91289  Sterimol/B2: 2.91421  Sterimol/B3: 3.56411
  Sterimol/B4: 5.98362  Sterimol/L: 10.8198 
 
 Surface and Volume Properties
  Accessible surface: 385.486  Positive charged surface: 61.2213  Negative charged surface: 324.264  Volume: 179.25
  Hydrophobic surface: 141.681  Hydrophilic surface: 243.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03003306
PUBCHEM-ZINC03160586