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


ASINEX-ZINC00341208

 MMsINC code: MMs00121086
Type: Neutral
Formula: C9H16N6OS
SMILES:   S(C)c1nc(nc(n1)NC(C)C)N(C(=O)N)C
InChI:   InChI=1/C9H16N6OS/c1-5(2)11-7-12-8(15(3)6(10)16)14-9(13-7)17-4/h5H,1-4H3,(H2,10,16)(H,11,12,13,14)

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)=-63.0389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.334 g/mol  logS: -3.77101  SlogP: 0.9287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531221  Sterimol/B1: 2.0909  Sterimol/B2: 3.79759  Sterimol/B3: 4.53367
  Sterimol/B4: 6.57671  Sterimol/L: 12.935 
 
 Surface and Volume Properties
  Accessible surface: 478.843  Positive charged surface: 328.644  Negative charged surface: 150.199  Volume: 237
  Hydrophobic surface: 237.8  Hydrophilic surface: 241.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.