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


CHEMSTAR-ZINC04509041

 MMsINC code: MMs01113708
Type: Neutral
Formula: C18H14Cl2N2O3
SMILES:   Clc1cc(cc(Cl)c1OCC)\C=N\NC(=O)c1oc2c(c1)cccc2
InChI:   InChI=1/C18H14Cl2N2O3/c1-2-24-17-13(19)7-11(8-14(17)20)10-21-22-18(23)16-9-12-5-3-4-6-15(12)25-16/h3-10H,2H2,1H3,(H,22,23)/b21-10+

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)=87.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.227 g/mol  logS: -6.98257  SlogP: 4.9022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00634908  Sterimol/B1: 2.42321  Sterimol/B2: 3.02301  Sterimol/B3: 4.04981
  Sterimol/B4: 5.35438  Sterimol/L: 21.3254 
 
 Surface and Volume Properties
  Accessible surface: 634.988  Positive charged surface: 318.852  Negative charged surface: 310.936  Volume: 328.625
  Hydrophobic surface: 512.94  Hydrophilic surface: 122.048
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.