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MAYBRIDGE-ZINC00171855

 MMsINC code: MMs02146489
Type: Neutral
Formula: C11H9N5OS
SMILES:   s1c2c(ncnc2NNC(=O)C)c2cccnc12
InChI:   InChI=1/C11H9N5OS/c1-6(17)15-16-10-9-8(13-5-14-10)7-3-2-4-12-11(7)18-9/h2-5H,1H3,(H,15,17)(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.293 g/mol  logS: -3.32801  SlogP: 1.7025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00391629  Sterimol/B1: 2.37473  Sterimol/B2: 2.37538  Sterimol/B3: 3.627
  Sterimol/B4: 5.38948  Sterimol/L: 15.5762 
 
 Surface and Volume Properties
  Accessible surface: 452.384  Positive charged surface: 273.381  Negative charged surface: 173.167  Volume: 223.25
  Hydrophobic surface: 285.966  Hydrophilic surface: 166.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.