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


PUBCHEM-ZINC06103425

 MMsINC code: MMs03543859
Type: Neutral
Formula: C17H13FN4S
SMILES:   S=C1NN=C(N1\N=C/C=C\c1ccccc1)c1ccccc1F
InChI:   InChI=1/C17H13FN4S/c18-15-11-5-4-10-14(15)16-20-21-17(23)22(16)19-12-6-9-13-7-2-1-3-8-13/h1-12H,(H,21,23)/b9-6-,19-12-

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)=146.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.383 g/mol  logS: -5.87041  SlogP: 3.3766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857161  Sterimol/B1: 3.27901  Sterimol/B2: 3.96931  Sterimol/B3: 4.58232
  Sterimol/B4: 7.06536  Sterimol/L: 15.2527 
 
 Surface and Volume Properties
  Accessible surface: 541.083  Positive charged surface: 259.178  Negative charged surface: 281.904  Volume: 295.625
  Hydrophobic surface: 403.302  Hydrophilic surface: 137.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.