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ASINEX-ZINC01776843

 MMsINC code: MMs00256970
Type: Neutral
Formula: C11H15N3OS
SMILES:   s1c2ncnc(NCCOC)c2c(C)c1C
InChI:   InChI=1/C11H15N3OS/c1-7-8(2)16-11-9(7)10(13-6-14-11)12-4-5-15-3/h6H,4-5H2,1-3H3,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.327 g/mol  logS: -3.27689  SlogP: 2.36644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045699  Sterimol/B1: 2.60245  Sterimol/B2: 2.66093  Sterimol/B3: 3.29442
  Sterimol/B4: 7.73371  Sterimol/L: 13.1003 
 
 Surface and Volume Properties
  Accessible surface: 457.928  Positive charged surface: 328.999  Negative charged surface: 123.548  Volume: 226.75
  Hydrophobic surface: 367.419  Hydrophilic surface: 90.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.