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ASINEX-ZINC04149640

MMsINC code: MMs00310881

Type: Tautomer
Formula: C17H13N3S
SMILES:   S(C)c1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C17H13N3S/c1-21-14-8-6-12(7-9-14)10-13(11-18)17-19-15-4-2-3-5-16(15)20-17/h2-10H,1H3,(H,19,20)/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.378 g/mol  logS: -5.29204  SlogP: 4.34898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109748  Sterimol/B1: 2.50795  Sterimol/B2: 2.99912  Sterimol/B3: 3.5409
  Sterimol/B4: 5.58033  Sterimol/L: 18.5915 
 
 Surface and Volume Properties
  Accessible surface: 540.686  Positive charged surface: 271.521  Negative charged surface: 269.165  Volume: 279.875
  Hydrophobic surface: 407.208  Hydrophilic surface: 133.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs00310880
ASINEX-ZINC04149640