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


ACROSORGANICS-ZINC00164590

 MMsINC code: MMs00006211
Type: Neutral
Formula: C5H3Br2N
SMILES:   Brc1nc(Br)ccc1
InChI:   InChI=1/C5H3Br2N/c6-4-2-1-3-5(7)8-4/h1-3H

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)=13.4737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.894 g/mol  logS: -2.93004  SlogP: 2.6066  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.20001e-07  Sterimol/B1: 2.16424  Sterimol/B2: 2.16785  Sterimol/B3: 2.56475
  Sterimol/B4: 5.23836  Sterimol/L: 9.87082 
 
 Surface and Volume Properties
  Accessible surface: 323.452  Positive charged surface: 69.8291  Negative charged surface: 253.623  Volume: 142.625
  Hydrophobic surface: 302.633  Hydrophilic surface: 20.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.