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PUBCHEM-ZINC02029561

 MMsINC code: MMs02858643
Type: Neutral
Formula: C8H6BrNO2
SMILES:   Br\C(\[N+](=O)[O-])=C\c1ccccc1
InChI:   InChI=1/C8H6BrNO2/c9-8(10(11)12)6-7-4-2-1-3-5-7/h1-6H/b8-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.045 g/mol  logS: -3.84001  SlogP: 2.7655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100561  Sterimol/B1: 2.76173  Sterimol/B2: 3.06041  Sterimol/B3: 3.35261
  Sterimol/B4: 4.26897  Sterimol/L: 11.4256 
 
 Surface and Volume Properties
  Accessible surface: 360.81  Positive charged surface: 123.183  Negative charged surface: 237.628  Volume: 165.5
  Hydrophobic surface: 296.016  Hydrophilic surface: 64.794
 
 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.