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


CHEMDIV-ZINC00619990

 MMsINC code: MMs00855697
Type: Neutral
Formula: C12H15N5S
SMILES:   S(Cc1cnc(nc1N)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C12H15N5S/c1-7-4-8(2)16-12(15-7)18-6-10-5-14-9(3)17-11(10)13/h4-5H,6H2,1-3H3,(H2,13,14,17)

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)=9.85359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.353 g/mol  logS: -3.23285  SlogP: 2.33276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691867  Sterimol/B1: 1.98931  Sterimol/B2: 3.67714  Sterimol/B3: 4.47724
  Sterimol/B4: 7.13544  Sterimol/L: 15.8347 
 
 Surface and Volume Properties
  Accessible surface: 512.51  Positive charged surface: 344.555  Negative charged surface: 167.954  Volume: 251.375
  Hydrophobic surface: 355.215  Hydrophilic surface: 157.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.