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


OAKWOOD-ZINC02537538

 MMsINC code: MMs02545330
Type: Neutral
Formula: C6H7N3S
SMILES:   S=C=Nc1nn(C)c(c1)C
InChI:   InChI=1/C6H7N3S/c1-5-3-6(7-4-10)8-9(5)2/h3H,1-2H3

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)=17.3183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.209 g/mol  logS: -1.52317  SlogP: 1.82202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.039637  Sterimol/B1: 2.33247  Sterimol/B2: 2.51204  Sterimol/B3: 3.07296
  Sterimol/B4: 5.11957  Sterimol/L: 11.4286 
 
 Surface and Volume Properties
  Accessible surface: 346.129  Positive charged surface: 192.346  Negative charged surface: 153.783  Volume: 141.75
  Hydrophobic surface: 194.886  Hydrophilic surface: 151.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.