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PUBCHEM-ZINC02029563

 MMsINC code: MMs02858644
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)=65.6408 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: 0.03027  Sterimol/B1: 2.42892  Sterimol/B2: 3.3395  Sterimol/B3: 3.66249
  Sterimol/B4: 4.10698  Sterimol/L: 11.6505 
 
 Surface and Volume Properties
  Accessible surface: 356.513  Positive charged surface: 119.64  Negative charged surface: 236.873  Volume: 164.25
  Hydrophobic surface: 268.454  Hydrophilic surface: 88.059
 
 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.