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PUBCHEM-ZINC04829198

 MMsINC code: MMs03176532
Type: Neutral
Formula: C6H2Br3NO2
SMILES:   Brc1cc(Br)cc(Br)c1[N+](=O)[O-]
InChI:   InChI=1/C6H2Br3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.799 g/mol  logS: -5.44628  SlogP: 3.8823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417236  Sterimol/B1: 2.86378  Sterimol/B2: 2.86533  Sterimol/B3: 3.80355
  Sterimol/B4: 6.20035  Sterimol/L: 10.7222 
 
 Surface and Volume Properties
  Accessible surface: 387.695  Positive charged surface: 41.7624  Negative charged surface: 345.933  Volume: 189.25
  Hydrophobic surface: 321.914  Hydrophilic surface: 65.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.