logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05125331

 MMsINC code: MMs02444430
Type: Neutral
Formula: C6H4BrFN2O2
SMILES:   Brc1cc(F)cc([N+](=O)[O-])c1N
InChI:   InChI=1/C6H4BrFN2O2/c7-4-1-3(8)2-5(6(4)9)10(11)12/h1-2H,9H2

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=52.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.012 g/mol  logS: -3.28136  SlogP: 2.0786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151589  Sterimol/B1: 2.4102  Sterimol/B2: 2.44487  Sterimol/B3: 2.61488
  Sterimol/B4: 6.79696  Sterimol/L: 9.07672 
 
 Surface and Volume Properties
  Accessible surface: 334.93  Positive charged surface: 98.444  Negative charged surface: 236.486  Volume: 149.375
  Hydrophobic surface: 218.46  Hydrophilic surface: 116.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.