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


NCID-ZINC05004677

 MMsINC code: MMs02426899
Type: Neutral
Formula: C13H14N4O4S
SMILES:   S(C)c1ncnc2n(cc(c12)C#N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H14N4O4S/c1-22-12-8-6(2-14)3-17(11(8)15-5-16-12)13-10(20)9(19)7(4-18)21-13/h3,5,7,9-10,13,18-20H,4H2,1H3/t7-,9+,10-,13+/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)=101.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.345 g/mol  logS: -2.95689  SlogP: -0.268116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600375  Sterimol/B1: 2.96159  Sterimol/B2: 3.76078  Sterimol/B3: 4.99881
  Sterimol/B4: 5.39247  Sterimol/L: 14.902 
 
 Surface and Volume Properties
  Accessible surface: 520.271  Positive charged surface: 344.353  Negative charged surface: 169.955  Volume: 273.75
  Hydrophobic surface: 217.708  Hydrophilic surface: 302.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: no related molecules available.