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


NCID-ZINC01655118

 MMsINC code: MMs02293741
Type: Neutral
Formula: C13H17N7OS
SMILES:   S(C)c1ncnc2n(ncc12)Cc1nnn(c1)CCCCO
InChI:   InChI=1/C13H17N7OS/c1-22-13-11-6-16-20(12(11)14-9-15-13)8-10-7-19(18-17-10)4-2-3-5-21/h6-7,9,21H,2-5,8H2,1H3

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)=42.0337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.393 g/mol  logS: -2.53376  SlogP: 1.4933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494726  Sterimol/B1: 2.36534  Sterimol/B2: 2.77741  Sterimol/B3: 4.59102
  Sterimol/B4: 6.35452  Sterimol/L: 19.8096 
 
 Surface and Volume Properties
  Accessible surface: 585.296  Positive charged surface: 408.182  Negative charged surface: 171.468  Volume: 291.25
  Hydrophobic surface: 360.05  Hydrophilic surface: 225.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.