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


PUBCHEM-ZINC02021079

 MMsINC code: MMs02856387
Type: Neutral
Formula: C13H19N3OS
SMILES:   S=C1N(CC(Oc2ncccc12)CCN(C)C)C
InChI:   InChI=1/C13H19N3OS/c1-15(2)8-6-10-9-16(3)13(18)11-5-4-7-14-12(11)17-10/h4-5,7,10H,6,8-9H2,1-3H3/t10-/m1/s1

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)=81.0271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.381 g/mol  logS: -2.24892  SlogP: 1.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102932  Sterimol/B1: 2.23695  Sterimol/B2: 3.53451  Sterimol/B3: 4.31778
  Sterimol/B4: 8.21876  Sterimol/L: 14.1854 
 
 Surface and Volume Properties
  Accessible surface: 494.171  Positive charged surface: 383.777  Negative charged surface: 110.394  Volume: 263.75
  Hydrophobic surface: 404.493  Hydrophilic surface: 89.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02856388
PUBCHEM-ZINC02021079