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


IFLAB-ZINC04061270

 MMsINC code: MMs02010511
Type: Neutral
Formula: C16H15FN4OS
SMILES:   s1c2c(nc1NNC(=O)c1ccc(N(C)C)cc1)c(F)ccc2
InChI:   InChI=1/C16H15FN4OS/c1-21(2)11-8-6-10(7-9-11)15(22)19-20-16-18-14-12(17)4-3-5-13(14)23-16/h3-9H,1-2H3,(H,18,20)(H,19,22)

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)=95.8555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.387 g/mol  logS: -4.5614  SlogP: 3.2583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00330531  Sterimol/B1: 2.51328  Sterimol/B2: 2.51479  Sterimol/B3: 4.53434
  Sterimol/B4: 4.62328  Sterimol/L: 19.1361 
 
 Surface and Volume Properties
  Accessible surface: 571.306  Positive charged surface: 336.934  Negative charged surface: 234.372  Volume: 298.75
  Hydrophobic surface: 467.3  Hydrophilic surface: 104.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.