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


ASINEX-ZINC00829603

 MMsINC code: MMs00184868
Type: Neutral
Formula: C16H9Br2NO2
SMILES:   Brc1ccccc1C=1OC(=O)/C(/N=1)=C/c1ccccc1Br
InChI:   InChI=1/C16H9Br2NO2/c17-12-7-3-1-5-10(12)9-14-16(20)21-15(19-14)11-6-2-4-8-13(11)18/h1-9H/b14-9-

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)=98.5126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.061 g/mol  logS: -7.23779  SlogP: 4.5561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141484  Sterimol/B1: 2.097  Sterimol/B2: 2.5535  Sterimol/B3: 3.71224
  Sterimol/B4: 7.75424  Sterimol/L: 14.7239 
 
 Surface and Volume Properties
  Accessible surface: 512.582  Positive charged surface: 202.643  Negative charged surface: 309.938  Volume: 290.875
  Hydrophobic surface: 435.212  Hydrophilic surface: 77.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.