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


ACROSORGANICS-ZINC00404349

 MMsINC code: MMs00007713
Type: Neutral
Formula: C6H5Br2N
SMILES:   Brc1cc(Br)ccc1N
InChI:   InChI=1/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,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)=29.9128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.921 g/mol  logS: -3.28654  SlogP: 2.7938  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.918e-07  Sterimol/B1: 2.16528  Sterimol/B2: 2.16814  Sterimol/B3: 2.57464
  Sterimol/B4: 6.0087  Sterimol/L: 10.1486 
 
 Surface and Volume Properties
  Accessible surface: 338.528  Positive charged surface: 104.944  Negative charged surface: 233.585  Volume: 155.75
  Hydrophobic surface: 287.84  Hydrophilic surface: 50.688
 
 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.