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


ASINEX-ZINC00477715

 MMsINC code: MMs00136768
Type: Neutral
Formula: C9H12N4S
SMILES:   S1CCN=C1Nc1nc(cc(n1)C)C
InChI:   InChI=1/C9H12N4S/c1-6-5-7(2)12-8(11-6)13-9-10-3-4-14-9/h5H,3-4H2,1-2H3,(H,10,11,12,13)

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)=6.4139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.289 g/mol  logS: -3.0098  SlogP: 1.60814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247539  Sterimol/B1: 1.969  Sterimol/B2: 2.51219  Sterimol/B3: 2.51446
  Sterimol/B4: 6.65989  Sterimol/L: 12.6698 
 
 Surface and Volume Properties
  Accessible surface: 413.071  Positive charged surface: 299.098  Negative charged surface: 113.973  Volume: 196.125
  Hydrophobic surface: 310.02  Hydrophilic surface: 103.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.