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


KEYORGANICS-ZINC01386031

 MMsINC code: MMs02096355
Type: Neutral
Formula: C20H14ClF3N3+
SMILES:   Clc1ncccc1-c1[nH+]c2c(n1Cc1ccc(cc1)C(F)(F)F)cccc2
InChI:   InChI=1/C20H13ClF3N3/c21-18-15(4-3-11-25-18)19-26-16-5-1-2-6-17(16)27(19)12-13-7-9-14(10-8-13)20(22,23)24/h1-11H,12H2/p+1

Download   format file 
Drug Similarity  |  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)=66.3998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.8 g/mol  logS: -6.97172  SlogP: 5.8158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188532  Sterimol/B1: 2.5392  Sterimol/B2: 4.49439  Sterimol/B3: 4.50027
  Sterimol/B4: 10.7318  Sterimol/L: 13.4861 
 
 Surface and Volume Properties
  Accessible surface: 581.499  Positive charged surface: 273.405  Negative charged surface: 308.094  Volume: 336.125
  Hydrophobic surface: 427.556  Hydrophilic surface: 153.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02096356
KEYORGANICS-ZINC01386031