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CHEMSTAR-ZINC03131071

 MMsINC code: MMs01083616
Type: Neutral
Formula: C8H7Br2NO2
SMILES:   BrC(Br)Cc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H7Br2NO2/c9-8(10)5-6-3-1-2-4-7(6)11(12)13/h1-4,8H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.957 g/mol  logS: -4.27793  SlogP: 3.67307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111386  Sterimol/B1: 2.71991  Sterimol/B2: 2.78218  Sterimol/B3: 3.95494
  Sterimol/B4: 6.3994  Sterimol/L: 11.5991 
 
 Surface and Volume Properties
  Accessible surface: 387.305  Positive charged surface: 108.712  Negative charged surface: 278.593  Volume: 199.125
  Hydrophobic surface: 177.348  Hydrophilic surface: 209.957
 
 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.