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


CHEMBLOCK-ZINC04770349

 MMsINC code: MMs00578123
Type: Neutral
Formula: C12H10N4OS
SMILES:   s1cc(nc1Nc1ncccn1)-c1oc(cc1)C
InChI:   InChI=1/C12H10N4OS/c1-8-3-4-10(17-8)9-7-18-12(15-9)16-11-13-5-2-6-14-11/h2-7H,1H3,(H,13,14,15,16)

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)=17.9782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.305 g/mol  logS: -4.25719  SlogP: 3.24512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00298028  Sterimol/B1: 2.18506  Sterimol/B2: 2.51202  Sterimol/B3: 3.15414
  Sterimol/B4: 4.51735  Sterimol/L: 16.6685 
 
 Surface and Volume Properties
  Accessible surface: 481.225  Positive charged surface: 301.448  Negative charged surface: 179.777  Volume: 230.875
  Hydrophobic surface: 388.48  Hydrophilic surface: 92.745
 
 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.