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


ENAMINE-ZINC03237547

 MMsINC code: MMs01322858
Type: Neutral
Formula: C20H12ClF3N4O
SMILES:   Clc1ccc(cc1NC(=O)\C(=C\c1cn[nH]c1-c1ccccc1)\C#N)C(F)(F)F
InChI:   InChI=1/C20H12ClF3N4O/c21-16-7-6-15(20(22,23)24)9-17(16)27-19(29)13(10-25)8-14-11-26-28-18(14)12-4-2-1-3-5-12/h1-9,11H,(H,26,28)(H,27,29)/b13-8+

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)=122.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.79 g/mol  logS: -6.86971  SlogP: 5.60608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446559  Sterimol/B1: 2.51358  Sterimol/B2: 2.94541  Sterimol/B3: 4.34672
  Sterimol/B4: 9.01424  Sterimol/L: 16.1154 
 
 Surface and Volume Properties
  Accessible surface: 632.628  Positive charged surface: 249.973  Negative charged surface: 382.655  Volume: 344.625
  Hydrophobic surface: 385.78  Hydrophilic surface: 246.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.