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


KEYORGANICS-ZINC04013862

 MMsINC code: MMs02116093
Type: Neutral
Formula: C14H11FN4OS
SMILES:   s1c2ncnc(N\C=N\OCc3ccccc3F)c2cc1
InChI:   InChI=1/C14H11FN4OS/c15-12-4-2-1-3-10(12)7-20-19-9-17-13-11-5-6-21-14(11)18-8-16-13/h1-6,8-9H,7H2,(H,16,17,18,19)

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)=59.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.333 g/mol  logS: -5.25273  SlogP: 3.6688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00266234  Sterimol/B1: 2.3737  Sterimol/B2: 2.3764  Sterimol/B3: 2.67709
  Sterimol/B4: 5.85916  Sterimol/L: 17.6508 
 
 Surface and Volume Properties
  Accessible surface: 525.706  Positive charged surface: 291.301  Negative charged surface: 228.869  Volume: 264.5
  Hydrophobic surface: 403.477  Hydrophilic surface: 122.229
 
 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.