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


CHEMBRIDGE-ZINC01214808

 MMsINC code: MMs00689175
Type: Neutral
Formula: C13H9BrClN3O2
SMILES:   Brc1cc(\C=N\NC(=O)c2ccncc2)c(O)c(Cl)c1
InChI:   InChI=1/C13H9BrClN3O2/c14-10-5-9(12(19)11(15)6-10)7-17-18-13(20)8-1-3-16-4-2-8/h1-7,19H,(H,18,20)/b17-7+

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)=82.4057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.591 g/mol  logS: -3.74274  SlogP: 2.967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00140885  Sterimol/B1: 2.12875  Sterimol/B2: 2.22926  Sterimol/B3: 3.81957
  Sterimol/B4: 5.69825  Sterimol/L: 16.5512 
 
 Surface and Volume Properties
  Accessible surface: 523.803  Positive charged surface: 251.446  Negative charged surface: 272.357  Volume: 268.25
  Hydrophobic surface: 411.85  Hydrophilic surface: 111.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.