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


CHEMSTAR-ZINC04503461

 MMsINC code: MMs01112942
Type: Neutral
Formula: C19H14ClFN4O3
SMILES:   Clc1nc(Oc2ccc(cc2)\C=N\NC(=O)c2cc(OC)ccc2)c(F)cn1
InChI:   InChI=1/C19H14ClFN4O3/c1-27-15-4-2-3-13(9-15)17(26)25-23-10-12-5-7-14(8-6-12)28-18-16(21)11-22-19(20)24-18/h2-11H,1H3,(H,25,26)/b23-10+

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)=110.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.797 g/mol  logS: -6.21637  SlogP: 3.8339  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0268217  Sterimol/B1: 2.64247  Sterimol/B2: 3.56131  Sterimol/B3: 5.17617
  Sterimol/B4: 5.29392  Sterimol/L: 22.3766 
 
 Surface and Volume Properties
  Accessible surface: 668.964  Positive charged surface: 369.076  Negative charged surface: 299.888  Volume: 344.125
  Hydrophobic surface: 547.481  Hydrophilic surface: 121.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.