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ENAMINE-ZINC05446348

 MMsINC code: MMs01614522
Type: Neutral
Formula: C20H15FN6S
SMILES:   s1c2c(nc1N\N=C\c1cn(nc1-c1ccc(F)cc1)CCC#N)cccc2
InChI:   InChI=1/C20H15FN6S/c21-16-8-6-14(7-9-16)19-15(13-27(26-19)11-3-10-22)12-23-25-20-24-17-4-1-2-5-18(17)28-20/h1-2,4-9,12-13H,3,11H2,(H,24,25)/b23-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.446 g/mol  logS: -5.57326  SlogP: 4.92498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234048  Sterimol/B1: 2.90788  Sterimol/B2: 3.08319  Sterimol/B3: 3.66276
  Sterimol/B4: 6.62022  Sterimol/L: 20.6168 
 
 Surface and Volume Properties
  Accessible surface: 633.022  Positive charged surface: 363.132  Negative charged surface: 269.889  Volume: 352.75
  Hydrophobic surface: 442.422  Hydrophilic surface: 190.6
 
 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.