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


IBS-ZINC02718959

 MMsINC code: MMs01870057
Type: Neutral
Formula: C17H12ClF3N4O
SMILES:   Clc1ccc(cc1)CC1=NN=C(NC1=O)Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C17H12ClF3N4O/c18-12-6-4-10(5-7-12)8-14-15(26)23-16(25-24-14)22-13-3-1-2-11(9-13)17(19,20)21/h1-7,9H,8H2,(H2,22,23,25,26)

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)=91.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.757 g/mol  logS: -6.21736  SlogP: 4.16667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948727  Sterimol/B1: 3.09432  Sterimol/B2: 4.79396  Sterimol/B3: 5.7892
  Sterimol/B4: 6.08824  Sterimol/L: 14.1379 
 
 Surface and Volume Properties
  Accessible surface: 582.636  Positive charged surface: 256.409  Negative charged surface: 326.227  Volume: 307.375
  Hydrophobic surface: 365.7  Hydrophilic surface: 216.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.