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


KEYORGANICS-ZINC01383353

 MMsINC code: MMs02094624
Type: Neutral
Formula: C16H14ClF3N3+
SMILES:   Clc1ncc(cc1)-c1[nH+]c2cc(ccc2n1C(C)C)C(F)(F)F
InChI:   InChI=1/C16H13ClF3N3/c1-9(2)23-13-5-4-11(16(18,19)20)7-12(13)22-15(23)10-3-6-14(17)21-8-10/h3-9H,1-2H3/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)=53.7867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.756 g/mol  logS: -5.85824  SlogP: 5.1775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106709  Sterimol/B1: 2.35087  Sterimol/B2: 2.51258  Sterimol/B3: 5.07641
  Sterimol/B4: 6.8641  Sterimol/L: 16.1162 
 
 Surface and Volume Properties
  Accessible surface: 537.192  Positive charged surface: 241.232  Negative charged surface: 295.96  Volume: 290.875
  Hydrophobic surface: 341.56  Hydrophilic surface: 195.632
 
 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


MMs02094625
KEYORGANICS-ZINC01383353