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CHEMBRIDGE-ZINC02706901

 MMsINC code: MMs00713685
Type: Neutral
Formula: C20H13FN4OS
SMILES:   S1c2n(N=C1c1cc(oc1C)-c1ccc(F)cc1)c(nn2)-c1ccccc1
InChI:   InChI=1/C20H13FN4OS/c1-12-16(11-17(26-12)13-7-9-15(21)10-8-13)19-24-25-18(22-23-20(25)27-19)14-5-3-2-4-6-14/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.415 g/mol  logS: -8.70342  SlogP: 4.96822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00332897  Sterimol/B1: 2.32592  Sterimol/B2: 2.40693  Sterimol/B3: 2.50586
  Sterimol/B4: 7.43335  Sterimol/L: 19.7601 
 
 Surface and Volume Properties
  Accessible surface: 605.169  Positive charged surface: 270.912  Negative charged surface: 334.257  Volume: 335
  Hydrophobic surface: 524.266  Hydrophilic surface: 80.903
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.