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


NCID-ZINC01628315

 MMsINC code: MMs02274148
Type: Neutral
Formula: C6H7N5S
SMILES:   S=C1NC(=Nc2n(cnc12)C)N
InChI:   InChI=1/C6H7N5S/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)

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)=5.36911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.223 g/mol  logS: -2.35435  SlogP: 0.0042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153174  Sterimol/B1: 2.33504  Sterimol/B2: 2.51255  Sterimol/B3: 2.63438
  Sterimol/B4: 6.87314  Sterimol/L: 10.0507 
 
 Surface and Volume Properties
  Accessible surface: 352.27  Positive charged surface: 234.148  Negative charged surface: 118.122  Volume: 155.875
  Hydrophobic surface: 148.084  Hydrophilic surface: 204.186
 
 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.