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


CHEMBLOCK-ZINC04721504

 MMsINC code: MMs00573345
Type: Neutral
Formula: C12H12N6OS
SMILES:   s1c2c(nc1NC(=O)CCn1nnnc1)c(ccc2)C
InChI:   InChI=1/C12H12N6OS/c1-8-3-2-4-9-11(8)15-12(20-9)14-10(19)5-6-18-7-13-16-17-18/h2-4,7H,5-6H2,1H3,(H,14,15,19)

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)=33.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.335 g/mol  logS: -2.55514  SlogP: 1.88642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151018  Sterimol/B1: 2.00815  Sterimol/B2: 2.83333  Sterimol/B3: 3.07358
  Sterimol/B4: 6.78176  Sterimol/L: 17.0879 
 
 Surface and Volume Properties
  Accessible surface: 510.284  Positive charged surface: 288.986  Negative charged surface: 186.923  Volume: 252.25
  Hydrophobic surface: 388.807  Hydrophilic surface: 121.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.