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


NCID-ZINC05883185

 MMsINC code: MMs02509407
Type: Neutral
Formula: C9H13N3O4S
SMILES:   s1cc(nc1C1OC(CO)C(O)C1O)C(N)=N
InChI:   InChI=1/C9H13N3O4S/c10-8(11)3-2-17-9(12-3)7-6(15)5(14)4(1-13)16-7/h2,4-7,13-15H,1H2,(H3,10,11)/t4-,5+,6+,7+/m0/s1

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)=67.8538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.286 g/mol  logS: -0.34955  SlogP: -1.32333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805655  Sterimol/B1: 2.76025  Sterimol/B2: 3.51616  Sterimol/B3: 3.94925
  Sterimol/B4: 4.49254  Sterimol/L: 13.4803 
 
 Surface and Volume Properties
  Accessible surface: 451.656  Positive charged surface: 298.904  Negative charged surface: 152.752  Volume: 214
  Hydrophobic surface: 185.727  Hydrophilic surface: 265.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02509408
NCID-ZINC05883185