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


KEYORGANICS-ZINC03104291

 MMsINC code: MMs02112127
Type: Tautomer
Formula: C16H11ClF6N4
SMILES:   Clc1cc(cnc1NCCn1c2c(nc1)cc(cc2)C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C16H11ClF6N4/c17-11-5-10(16(21,22)23)7-25-14(11)24-3-4-27-8-26-12-6-9(15(18,19)20)1-2-13(12)27/h1-2,5-8H,3-4H2,(H,24,25)

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)=70.6926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.733 g/mol  logS: -5.1899  SlogP: 6.1238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677605  Sterimol/B1: 3.12236  Sterimol/B2: 3.26411  Sterimol/B3: 4.70896
  Sterimol/B4: 5.66107  Sterimol/L: 17.8027 
 
 Surface and Volume Properties
  Accessible surface: 590.129  Positive charged surface: 234.949  Negative charged surface: 355.181  Volume: 308.5
  Hydrophobic surface: 328.385  Hydrophilic surface: 261.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02112126
KEYORGANICS-ZINC03104291