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


NCID-ZINC01657388

 MMsINC code: MMs02295524
Type: Neutral
Formula: C11H14N4OS
SMILES:   S(C1CCCC1)c1ncnc2n(cnc12)CO
InChI:   InChI=1/C11H14N4OS/c16-7-15-6-14-9-10(15)12-5-13-11(9)17-8-3-1-2-4-8/h5-6,8,16H,1-4,7H2

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)=43.0048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.326 g/mol  logS: -3.15749  SlogP: 2.0772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412181  Sterimol/B1: 2.52507  Sterimol/B2: 2.67247  Sterimol/B3: 3.76522
  Sterimol/B4: 5.85415  Sterimol/L: 15.5154 
 
 Surface and Volume Properties
  Accessible surface: 454.632  Positive charged surface: 351.897  Negative charged surface: 102.736  Volume: 229.625
  Hydrophobic surface: 298.898  Hydrophilic surface: 155.734
 
 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.