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


OTAVA-ZINC05413085

 MMsINC code: MMs02596679
Type: Neutral
Formula: C13H16N4OS
SMILES:   Sc1nnc(n1\N=C\c1ccc(O)cc1)CCCC
InChI:   InChI=1/C13H16N4OS/c1-2-3-4-12-15-16-13(19)17(12)14-9-10-5-7-11(18)8-6-10/h5-9,18H,2-4H2,1H3,(H,16,19)/b14-9+

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)=65.2995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.364 g/mol  logS: -4.3668  SlogP: 2.49717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113929  Sterimol/B1: 2.42586  Sterimol/B2: 3.21065  Sterimol/B3: 4.05613
  Sterimol/B4: 9.74914  Sterimol/L: 13.2713 
 
 Surface and Volume Properties
  Accessible surface: 533.858  Positive charged surface: 309.941  Negative charged surface: 223.917  Volume: 266
  Hydrophobic surface: 344.683  Hydrophilic surface: 189.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.