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


PUBCHEM-ZINC06585369

 MMsINC code: MMs03809792
Type: Neutral
Formula: C10H13N5O4S
SMILES:   S1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C10H13N5O4S/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6+,9-/m1/s1

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)=63.2215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.311 g/mol  logS: -1.5149  SlogP: -2.0037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102191  Sterimol/B1: 2.47856  Sterimol/B2: 3.192  Sterimol/B3: 4.33989
  Sterimol/B4: 7.59992  Sterimol/L: 12.7771 
 
 Surface and Volume Properties
  Accessible surface: 459.129  Positive charged surface: 333.349  Negative charged surface: 125.78  Volume: 237.5
  Hydrophobic surface: 155.877  Hydrophilic surface: 303.252
 
 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: no related molecules available.