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ASINEX-ZINC00806555

 MMsINC code: MMs00172888
Type: Neutral
Formula: C19H14FN5OS
SMILES:   s1c2c(nc1Nc1nc(C)c(cn1)C(=O)Nc1ccc(F)cc1)cccc2
InChI:   InChI=1/C19H14FN5OS/c1-11-14(17(26)23-13-8-6-12(20)7-9-13)10-21-18(22-11)25-19-24-15-4-2-3-5-16(15)27-19/h2-10H,1H3,(H,23,26)(H,21,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.419 g/mol  logS: -6.37501  SlogP: 4.52972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00636859  Sterimol/B1: 2.36511  Sterimol/B2: 2.37362  Sterimol/B3: 2.88598
  Sterimol/B4: 8.46941  Sterimol/L: 20.253 
 
 Surface and Volume Properties
  Accessible surface: 618.797  Positive charged surface: 352.725  Negative charged surface: 266.072  Volume: 332
  Hydrophobic surface: 505.279  Hydrophilic surface: 113.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.