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


ENAMINE-ZINC05788384

 MMsINC code: MMs01638815
Type: Neutral
Formula: C16H9Br2NO2
SMILES:   Brc1cc(cc(Br)c1O)\C=C(/C(=O)c1ccccc1)\C#N
InChI:   InChI=1/C16H9Br2NO2/c17-13-7-10(8-14(18)16(13)21)6-12(9-19)15(20)11-4-2-1-3-5-11/h1-8,21H/b12-6+

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)=98.2213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.061 g/mol  logS: -6.1693  SlogP: 4.70708  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0458882  Sterimol/B1: 3.38416  Sterimol/B2: 3.98453  Sterimol/B3: 4.16224
  Sterimol/B4: 5.10068  Sterimol/L: 15.754 
 
 Surface and Volume Properties
  Accessible surface: 540.38  Positive charged surface: 189.865  Negative charged surface: 350.516  Volume: 295
  Hydrophobic surface: 432.99  Hydrophilic surface: 107.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.