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ASINEX-ZINC04938905

 MMsINC code: MMs00406438
Type: Neutral
Formula: C14H9FN4OS
SMILES:   S1c2n(N=C1c1ccc(F)cc1)c(nn2)-c1ccoc1C
InChI:   InChI=1/C14H9FN4OS/c1-8-11(6-7-20-8)12-16-17-14-19(12)18-13(21-14)9-2-4-10(15)5-3-9/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.317 g/mol  logS: -6.30824  SlogP: 3.30122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00357517  Sterimol/B1: 2.16629  Sterimol/B2: 2.51048  Sterimol/B3: 4.36623
  Sterimol/B4: 5.6608  Sterimol/L: 15.7701 
 
 Surface and Volume Properties
  Accessible surface: 494.329  Positive charged surface: 202.223  Negative charged surface: 292.106  Volume: 259.125
  Hydrophobic surface: 413.657  Hydrophilic surface: 80.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.