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


CHEMBRIDGE-ZINC00121239

 MMsINC code: MMs00589421
Type: Neutral
Formula: C17H13FN4OS
SMILES:   S\1C=2N(CN(CN=2)c2cc(F)ccc2)C(=O)/C/1=C\c1ncccc1
InChI:   InChI=1/C17H13FN4OS/c18-12-4-3-6-14(8-12)21-10-20-17-22(11-21)16(23)15(24-17)9-13-5-1-2-7-19-13/h1-9H,10-11H2/b15-9+

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)=84.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.382 g/mol  logS: -3.55079  SlogP: 2.9282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248525  Sterimol/B1: 2.86173  Sterimol/B2: 3.08079  Sterimol/B3: 3.65256
  Sterimol/B4: 6.47934  Sterimol/L: 16.8383 
 
 Surface and Volume Properties
  Accessible surface: 547.664  Positive charged surface: 298.567  Negative charged surface: 249.097  Volume: 297.125
  Hydrophobic surface: 425.633  Hydrophilic surface: 122.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.