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ENAMINE-ZINC06590884

 MMsINC code: MMs01682143
Type: Neutral
Formula: C16H9N5S
SMILES:   s1c2c(nc1/C(=N\Nc1ccc(cc1)C#N)/C#N)cccc2
InChI:   InChI=1/C16H9N5S/c17-9-11-5-7-12(8-6-11)20-21-14(10-18)16-19-13-3-1-2-4-15(13)22-16/h1-8,20H/b21-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.349 g/mol  logS: -4.55094  SlogP: 3.50777  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.48089e-07  Sterimol/B1: 2.18411  Sterimol/B2: 2.18589  Sterimol/B3: 4.31785
  Sterimol/B4: 5.90082  Sterimol/L: 18.416 
 
 Surface and Volume Properties
  Accessible surface: 554.053  Positive charged surface: 257.694  Negative charged surface: 296.359  Volume: 279.375
  Hydrophobic surface: 354.484  Hydrophilic surface: 199.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.