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


ENAMINE-ZINC05601555

 MMsINC code: MMs01626169
Type: Neutral
Formula: C13H14N4OS
SMILES:   s1c2cc(ccc2nc1N)C(=O)NN=C1CCCC1
InChI:   InChI=1/C13H14N4OS/c14-13-15-10-6-5-8(7-11(10)19-13)12(18)17-16-9-3-1-2-4-9/h5-7H,1-4H2,(H2,14,15)(H,17,18)

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)=58.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.348 g/mol  logS: -3.393  SlogP: 2.5383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115214  Sterimol/B1: 2.60783  Sterimol/B2: 3.06407  Sterimol/B3: 3.1871
  Sterimol/B4: 5.02514  Sterimol/L: 17.4948 
 
 Surface and Volume Properties
  Accessible surface: 504.52  Positive charged surface: 306.949  Negative charged surface: 197.571  Volume: 250.625
  Hydrophobic surface: 335.784  Hydrophilic surface: 168.736
 
 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.