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ASINEX-ZINC00533394

MMsINC code: MMs00138386

Type: Neutral
Formula: C12H11N3OS
SMILES:   s1cc(nc1N)-c1c2c([nH]c1)cc(OC)cc2
InChI:   InChI=1/C12H11N3OS/c1-16-7-2-3-8-9(5-14-10(8)4-7)11-6-17-12(13)15-11/h2-6,14H,1H3,(H2,13,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.1932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.306 g/mol  logS: -3.31259  SlogP: 2.8822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00568504  Sterimol/B1: 2.37468  Sterimol/B2: 2.37542  Sterimol/B3: 3.30696
  Sterimol/B4: 6.49298  Sterimol/L: 14.34 
 
 Surface and Volume Properties
  Accessible surface: 448.494  Positive charged surface: 260.927  Negative charged surface: 176.117  Volume: 223
  Hydrophobic surface: 297.379  Hydrophilic surface: 151.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.