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


CHEMBRIDGE-ZINC04040783

 MMsINC code: MMs00760479
Type: Neutral
Formula: C8H4BrF3N2O3
SMILES:   Brc1cc([N+](=O)[O-])ccc1NC(=O)C(F)(F)F
InChI:   InChI=1/C8H4BrF3N2O3/c9-5-3-4(14(16)17)1-2-6(5)13-7(15)8(10,11)12/h1-3H,(H,13,15)

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)=90.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.029 g/mol  logS: -4.55058  SlogP: 3.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207743  Sterimol/B1: 2.49414  Sterimol/B2: 2.56795  Sterimol/B3: 2.69221
  Sterimol/B4: 6.52784  Sterimol/L: 12.6717 
 
 Surface and Volume Properties
  Accessible surface: 412.623  Positive charged surface: 83.7387  Negative charged surface: 328.884  Volume: 193.25
  Hydrophobic surface: 183.216  Hydrophilic surface: 229.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.