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


NCID-ZINC01691575

 MMsINC code: MMs02323609
Type: Neutral
Formula: C7H8ClF3N4
SMILES:   Clc1nc(nc(NCC)c1N)C(F)(F)F
InChI:   InChI=1/C7H8ClF3N4/c1-2-13-5-3(12)4(8)14-6(15-5)7(9,10)11/h2,12H2,1H3,(H,13,14,15)

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)=74.7504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.616 g/mol  logS: -2.37747  SlogP: 2.4743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413128  Sterimol/B1: 2.42731  Sterimol/B2: 2.77077  Sterimol/B3: 3.71061
  Sterimol/B4: 5.7841  Sterimol/L: 11.2167 
 
 Surface and Volume Properties
  Accessible surface: 406.701  Positive charged surface: 186.199  Negative charged surface: 220.502  Volume: 179
  Hydrophobic surface: 171.931  Hydrophilic surface: 234.77
 
 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.