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


ENAMINE-ZINC05156852

 MMsINC code: MMs01593398
Type: Neutral
Formula: C16H19N4S+
SMILES:   s1cc(nc1N1CC[NH+](CC1)C)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H18N4S/c1-19-6-8-20(9-7-19)16-18-15(11-21-16)13-10-17-14-5-3-2-4-12(13)14/h2-5,10-11,17H,6-9H2,1H3/p+1

Download   format file 
Drug Similarity  |  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)=64.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.422 g/mol  logS: -3.49108  SlogP: 1.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399879  Sterimol/B1: 2.51614  Sterimol/B2: 3.69505  Sterimol/B3: 4.35193
  Sterimol/B4: 6.60385  Sterimol/L: 15.8488 
 
 Surface and Volume Properties
  Accessible surface: 537.367  Positive charged surface: 363.161  Negative charged surface: 162.957  Volume: 295.125
  Hydrophobic surface: 414.686  Hydrophilic surface: 122.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01593399
ENAMINE-ZINC05156852