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


NCID-ZINC04430599

 MMsINC code: MMs02388288
Type: Neutral
Formula: C7H9N5S
SMILES:   S(C)c1nc(nc2[nH]c(nc12)C)N
InChI:   InChI=1/C7H9N5S/c1-3-9-4-5(10-3)11-7(8)12-6(4)13-2/h1-2H3,(H3,8,9,10,11,12)

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)=0.685714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.25 g/mol  logS: -3.11951  SlogP: 0.96542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179639  Sterimol/B1: 2.37366  Sterimol/B2: 2.51201  Sterimol/B3: 3.7667
  Sterimol/B4: 5.60585  Sterimol/L: 11.4148 
 
 Surface and Volume Properties
  Accessible surface: 382.764  Positive charged surface: 256.303  Negative charged surface: 126.461  Volume: 171
  Hydrophobic surface: 194.737  Hydrophilic surface: 188.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.