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


CHEMBRIDGE-ZINC04036924

 MMsINC code: MMs00760273
Type: Neutral
Formula: C14H15N5OS
SMILES:   S(Cc1cnc(nc1N)C)c1[nH]c2c(n1)cc(OC)cc2
InChI:   InChI=1/C14H15N5OS/c1-8-16-6-9(13(15)17-8)7-21-14-18-11-4-3-10(20-2)5-12(11)19-14/h3-6H,7H2,1-2H3,(H,18,19)(H2,15,16,17)

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)=28.0242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.374 g/mol  logS: -4.17329  SlogP: 2.81082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416675  Sterimol/B1: 3.51718  Sterimol/B2: 3.51729  Sterimol/B3: 4.2411
  Sterimol/B4: 4.57831  Sterimol/L: 18.7838 
 
 Surface and Volume Properties
  Accessible surface: 547.881  Positive charged surface: 380.864  Negative charged surface: 167.017  Volume: 274.75
  Hydrophobic surface: 353.384  Hydrophilic surface: 194.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.