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


PUBCHEM-ZINC00330984

 MMsINC code: MMs02656605
Type: Neutral
Formula: C7H7Br2NO
SMILES:   Brc1cc(OCC)cnc1Br
InChI:   InChI=1/C7H7Br2NO/c1-2-11-5-3-6(8)7(9)10-4-5/h3-4H,2H2,1H3

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)=40.1234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.947 g/mol  logS: -2.99637  SlogP: 3.0053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252444  Sterimol/B1: 2.37568  Sterimol/B2: 2.37685  Sterimol/B3: 3.70724
  Sterimol/B4: 3.85931  Sterimol/L: 12.4344 
 
 Surface and Volume Properties
  Accessible surface: 388.983  Positive charged surface: 166.147  Negative charged surface: 222.836  Volume: 182.125
  Hydrophobic surface: 339.814  Hydrophilic surface: 49.169
 
 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.