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


PUBCHEM-ZINC03160904

 MMsINC code: MMs03003382
Type: Neutral
Formula: C9H10N6S
SMILES:   S=C(n1c(nnc1N)N)Nc1ccccc1
InChI:   InChI=1/C9H10N6S/c10-7-13-14-8(11)15(7)9(16)12-6-4-2-1-3-5-6/h1-5H,(H2,10,13)(H2,11,14)(H,12,16)

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)=105.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.287 g/mol  logS: -3.80998  SlogP: 0.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682673  Sterimol/B1: 2.95203  Sterimol/B2: 4.13807  Sterimol/B3: 4.18761
  Sterimol/B4: 4.52452  Sterimol/L: 12.6728 
 
 Surface and Volume Properties
  Accessible surface: 423.159  Positive charged surface: 223.177  Negative charged surface: 199.982  Volume: 205.375
  Hydrophobic surface: 173.215  Hydrophilic surface: 249.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.