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ASINEX-ZINC02198446

 MMsINC code: MMs00265052
Type: Neutral
Formula: C18H10FN5S
SMILES:   s1c2c(nc1Nc1nc(-c3ccc(F)cc3)c(cn1)C#N)cccc2
InChI:   InChI=1/C18H10FN5S/c19-13-7-5-11(6-8-13)16-12(9-20)10-21-17(23-16)24-18-22-14-3-1-2-4-15(14)25-18/h1-8,10H,(H,21,22,23,24)

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Potential Energy
Epot(MMFF94)=57.5059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.377 g/mol  logS: -6.83774  SlogP: 4.50768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00841738  Sterimol/B1: 2.6057  Sterimol/B2: 2.76592  Sterimol/B3: 3.52379
  Sterimol/B4: 6.11648  Sterimol/L: 18.5059 
 
 Surface and Volume Properties
  Accessible surface: 572.084  Positive charged surface: 300.286  Negative charged surface: 267.688  Volume: 302.625
  Hydrophobic surface: 422.82  Hydrophilic surface: 149.264
 
 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.