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


ENAMINE-ZINC02644775

 MMsINC code: MMs01271332
Type: Neutral
Formula: C14H8ClF2N3O
SMILES:   Clc1cc(NC(=O)Nc2ccc(F)cc2F)ccc1C#N
InChI:   InChI=1/C14H8ClF2N3O/c15-11-6-10(3-1-8(11)7-18)19-14(21)20-13-4-2-9(16)5-12(13)17/h1-6H,(H2,19,20,21)

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)=54.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.687 g/mol  logS: -4.92723  SlogP: 4.13388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364757  Sterimol/B1: 2.27693  Sterimol/B2: 2.42397  Sterimol/B3: 4.202
  Sterimol/B4: 5.97742  Sterimol/L: 16.4119 
 
 Surface and Volume Properties
  Accessible surface: 500.403  Positive charged surface: 215.538  Negative charged surface: 284.864  Volume: 251
  Hydrophobic surface: 374.078  Hydrophilic surface: 126.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.