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


IBS-ZINC02364510

 MMsINC code: MMs01844251
Type: Neutral
Formula: C19H16F3N3O3
SMILES:   FC(F)(F)c1cc(NC(=O)CCc2onc(n2)-c2ccc(OC)cc2)ccc1
InChI:   InChI=1/C19H16F3N3O3/c1-27-15-7-5-12(6-8-15)18-24-17(28-25-18)10-9-16(26)23-14-4-2-3-13(11-14)19(20,21)22/h2-8,11H,9-10H2,1H3,(H,23,26)

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)=103.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.349 g/mol  logS: -6.20404  SlogP: 4.64677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357361  Sterimol/B1: 1.969  Sterimol/B2: 3.51782  Sterimol/B3: 4.37897
  Sterimol/B4: 6.12994  Sterimol/L: 22.1353 
 
 Surface and Volume Properties
  Accessible surface: 654.764  Positive charged surface: 355.23  Negative charged surface: 299.535  Volume: 335.125
  Hydrophobic surface: 452.35  Hydrophilic surface: 202.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.