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


CHEMSTAR-ZINC04155567

 MMsINC code: MMs01109322
Type: Neutral
Formula: C15H12Cl3N3O2
SMILES:   Clc1cc(Cl)c(Cl)cc1OCC(=O)N\N=C(\C)/c1cccnc1
InChI:   InChI=1/C15H12Cl3N3O2/c1-9(10-3-2-4-19-7-10)20-21-15(22)8-23-14-6-12(17)11(16)5-13(14)18/h2-7H,8H2,1H3,(H,21,22)/b20-9+

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)=109.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.639 g/mol  logS: -4.86586  SlogP: 3.961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0040786  Sterimol/B1: 2.37507  Sterimol/B2: 2.51196  Sterimol/B3: 2.68837
  Sterimol/B4: 7.42494  Sterimol/L: 19.8649 
 
 Surface and Volume Properties
  Accessible surface: 596.087  Positive charged surface: 273.292  Negative charged surface: 322.794  Volume: 308.375
  Hydrophobic surface: 515.484  Hydrophilic surface: 80.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.