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


ENAMINE-ZINC03569846

 MMsINC code: MMs01513281
Type: Neutral
Formula: C13H8BrFN2O3
SMILES:   Brc1cc(ccc1)C(=O)Nc1cc([N+](=O)[O-])c(F)cc1
InChI:   InChI=1/C13H8BrFN2O3/c14-9-3-1-2-8(6-9)13(18)16-10-4-5-11(15)12(7-10)17(19)20/h1-7H,(H,16,18)

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)=70.6812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.12 g/mol  logS: -5.53047  SlogP: 3.7487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017419  Sterimol/B1: 2.10768  Sterimol/B2: 3.3239  Sterimol/B3: 3.41843
  Sterimol/B4: 6.11749  Sterimol/L: 15.1791 
 
 Surface and Volume Properties
  Accessible surface: 491.399  Positive charged surface: 166.896  Negative charged surface: 324.503  Volume: 249.125
  Hydrophobic surface: 378.458  Hydrophilic surface: 112.941
 
 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.