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


PUBCHEM-ZINC05686819

 MMsINC code: MMs03348270
Type: Neutral
Formula: C13H16N4S
SMILES:   S=C1NN=C(N1\N=C(\C)/c1ccc(cc1)C)CC
InChI:   InChI=1/C13H16N4S/c1-4-12-14-15-13(18)17(12)16-10(3)11-7-5-9(2)6-8-11/h5-8H,4H2,1-3H3,(H,15,18)/b16-10-

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)=110.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.365 g/mol  logS: -4.29092  SlogP: 2.63262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188877  Sterimol/B1: 2.36321  Sterimol/B2: 3.34769  Sterimol/B3: 6.30047
  Sterimol/B4: 6.79751  Sterimol/L: 12.4021 
 
 Surface and Volume Properties
  Accessible surface: 480.757  Positive charged surface: 285.776  Negative charged surface: 194.981  Volume: 256
  Hydrophobic surface: 335.891  Hydrophilic surface: 144.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.