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


PUBCHEM-ZINC03086288

 MMsINC code: MMs02991782
Type: Neutral
Formula: C9H7Br2N
SMILES:   BrC(C(Br)C#N)c1ccccc1
InChI:   InChI=1/C9H7Br2N/c10-8(6-12)9(11)7-4-2-1-3-5-7/h1-5,8-9H/t8-,9-/m1/s1

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)=50.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.97 g/mol  logS: -3.92287  SlogP: 3.92508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974499  Sterimol/B1: 2.89768  Sterimol/B2: 3.89971  Sterimol/B3: 4.06408
  Sterimol/B4: 4.4817  Sterimol/L: 11.9885 
 
 Surface and Volume Properties
  Accessible surface: 386.731  Positive charged surface: 132.817  Negative charged surface: 253.914  Volume: 197
  Hydrophobic surface: 186.37  Hydrophilic surface: 200.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.