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ENAMINE-ZINC03264595

 MMsINC code: MMs01338822
Type: Tautomer
Formula: C20H13F2N3
SMILES:   Fc1cccc(F)c1\C=N\c1ccc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H13F2N3/c21-16-4-3-5-17(22)15(16)12-23-14-10-8-13(9-11-14)20-24-18-6-1-2-7-19(18)25-20/h1-12H,(H,24,25)/b23-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.341 g/mol  logS: -7.00494  SlogP: 5.2587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112451  Sterimol/B1: 2.61658  Sterimol/B2: 2.83782  Sterimol/B3: 3.13862
  Sterimol/B4: 4.82038  Sterimol/L: 20.0462 
 
 Surface and Volume Properties
  Accessible surface: 593.663  Positive charged surface: 310.829  Negative charged surface: 282.834  Volume: 305.125
  Hydrophobic surface: 543.003  Hydrophilic surface: 50.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01338821
ENAMINE-ZINC03264595