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


CHEMBRIDGE-ZINC00102210

 MMsINC code: MMs00588107
Type: Neutral
Formula: C13H10N6OS
SMILES:   s1c2CCCCc2c2c1N=C1N(n3nnnc3C=C1)C2=O
InChI:   InChI=1/C13H10N6OS/c20-13-11-7-3-1-2-4-8(7)21-12(11)14-9-5-6-10-15-16-17-19(10)18(9)13/h5-6H,1-4H2

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)=29.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.33 g/mol  logS: -3.35017  SlogP: 1.46214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208259  Sterimol/B1: 2.92302  Sterimol/B2: 2.98313  Sterimol/B3: 3.14838
  Sterimol/B4: 6.24005  Sterimol/L: 14.272 
 
 Surface and Volume Properties
  Accessible surface: 459.299  Positive charged surface: 239.437  Negative charged surface: 186.737  Volume: 248.25
  Hydrophobic surface: 363.365  Hydrophilic surface: 95.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.