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


PUBCHEM-ZINC05434522

 MMsINC code: MMs03269012
Type: Neutral
Formula: C9H15F2N5S
SMILES:   S(C(F)F)c1nc(nc(n1)NC)NC(C)(C)C
InChI:   InChI=1/C9H15F2N5S/c1-9(2,3)16-7-13-6(12-4)14-8(15-7)17-5(10)11/h5H,1-4H3,(H2,12,13,14,15,16)

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)=-50.3869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.316 g/mol  logS: -3.93524  SlogP: 2.8583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07706  Sterimol/B1: 2.37457  Sterimol/B2: 4.40183  Sterimol/B3: 4.87466
  Sterimol/B4: 5.12047  Sterimol/L: 12.8465 
 
 Surface and Volume Properties
  Accessible surface: 455.497  Positive charged surface: 297.034  Negative charged surface: 158.462  Volume: 230
  Hydrophobic surface: 215.335  Hydrophilic surface: 240.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.