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


PUBCHEM-ZINC03937753

 MMsINC code: MMs03084865
Type: Neutral
Formula: C13H17N5OS
SMILES:   S(CCC)c1nc(nc2n(cnc12)\C=C/1\CC\1CO)N
InChI:   InChI=1/C13H17N5OS/c1-2-3-20-12-10-11(16-13(14)17-12)18(7-15-10)5-8-4-9(8)6-19/h5,7,9,19H,2-4,6H2,1H3,(H2,14,16,17)/b8-5-/t9-/m1/s1

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)=36.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.379 g/mol  logS: -3.41707  SlogP: 1.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209474  Sterimol/B1: 2.91158  Sterimol/B2: 3.04497  Sterimol/B3: 3.68731
  Sterimol/B4: 6.50993  Sterimol/L: 16.7844 
 
 Surface and Volume Properties
  Accessible surface: 550.329  Positive charged surface: 383.656  Negative charged surface: 166.673  Volume: 273.75
  Hydrophobic surface: 306.956  Hydrophilic surface: 243.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.