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


PUBCHEM-ZINC02520231

 MMsINC code: MMs02892336
Type: Neutral
Formula: C23H16BrClN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(Cl)ccc2)c(OC(=O)\C=C\c2ccccc2)cc1
InChI:   InChI=1/C23H16BrClN2O3/c24-19-10-11-21(30-22(28)12-9-16-5-2-1-3-6-16)18(13-19)15-26-27-23(29)17-7-4-8-20(25)14-17/h1-15H,(H,27,29)/b12-9+,26-15+

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)=123.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.749 g/mol  logS: -7.98271  SlogP: 5.4852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638522  Sterimol/B1: 2.11886  Sterimol/B2: 3.51273  Sterimol/B3: 4.12907
  Sterimol/B4: 12.6018  Sterimol/L: 17.1244 
 
 Surface and Volume Properties
  Accessible surface: 707.411  Positive charged surface: 301.1  Negative charged surface: 406.311  Volume: 402.625
  Hydrophobic surface: 632.672  Hydrophilic surface: 74.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.