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


NCID-ZINC05374103

 MMsINC code: MMs02456901
Type: Neutral
Formula: C7H9N5S
SMILES:   S1CC(=Nc2c1nc(nc2N)N)C
InChI:   InChI=1/C7H9N5S/c1-3-2-13-6-4(10-3)5(8)11-7(9)12-6/h2H2,1H3,(H4,8,9,11,12)

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)=12.2561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.25 g/mol  logS: -2.587  SlogP: 0.8391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286897  Sterimol/B1: 2.58455  Sterimol/B2: 3.06967  Sterimol/B3: 4.0692
  Sterimol/B4: 4.97978  Sterimol/L: 11.6508 
 
 Surface and Volume Properties
  Accessible surface: 375.319  Positive charged surface: 255.363  Negative charged surface: 119.955  Volume: 169.5
  Hydrophobic surface: 130.199  Hydrophilic surface: 245.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.