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


ASINEX-ZINC00295509

 MMsINC code: MMs00111953
Type: Neutral
Formula: C9H7BrClN3
SMILES:   Brc1c(n[nH]c1N)-c1ccc(Cl)cc1
InChI:   InChI=1/C9H7BrClN3/c10-7-8(13-14-9(7)12)5-1-3-6(11)4-2-5/h1-4H,(H3,12,13,14)

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)=56.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.533 g/mol  logS: -4.07292  SlogP: 3.0748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212891  Sterimol/B1: 2.45716  Sterimol/B2: 2.74547  Sterimol/B3: 2.76245
  Sterimol/B4: 5.7213  Sterimol/L: 13.5305 
 
 Surface and Volume Properties
  Accessible surface: 405.693  Positive charged surface: 161.009  Negative charged surface: 244.683  Volume: 200.875
  Hydrophobic surface: 288.624  Hydrophilic surface: 117.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.