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


KEYORGANICS-ZINC04073056

 MMsINC code: MMs02121097
Type: Neutral
Formula: C11H10N4S
SMILES:   s1c2c(nc1-c1cn(nc1N)C)cccc2
InChI:   InChI=1/C11H10N4S/c1-15-6-7(10(12)14-15)11-13-8-4-2-3-5-9(8)16-11/h2-6H,1H3,(H2,12,14)

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)=30.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.295 g/mol  logS: -3.11784  SlogP: 2.6382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00501147  Sterimol/B1: 2.19171  Sterimol/B2: 2.51305  Sterimol/B3: 2.85029
  Sterimol/B4: 6.02967  Sterimol/L: 14.355 
 
 Surface and Volume Properties
  Accessible surface: 436.202  Positive charged surface: 268.652  Negative charged surface: 167.551  Volume: 209.75
  Hydrophobic surface: 308.905  Hydrophilic surface: 127.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.