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CHEMSTAR-ZINC00862882

 MMsINC code: MMs01076578
Type: Neutral
Formula: C20H14F3N5O2
SMILES:   FC(F)(F)C=1n2ncc(c2N=C(C=1)c1ccc(OC)cc1)C(=O)Nc1cccnc1
InChI:   InChI=1/C20H14F3N5O2/c1-30-14-6-4-12(5-7-14)16-9-17(20(21,22)23)28-18(27-16)15(11-25-28)19(29)26-13-3-2-8-24-10-13/h2-11H,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.359 g/mol  logS: -4.81516  SlogP: 4.4965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113664  Sterimol/B1: 2.66301  Sterimol/B2: 2.67297  Sterimol/B3: 2.80753
  Sterimol/B4: 9.5864  Sterimol/L: 17.7852 
 
 Surface and Volume Properties
  Accessible surface: 646.31  Positive charged surface: 367.663  Negative charged surface: 278.646  Volume: 344.625
  Hydrophobic surface: 461.09  Hydrophilic surface: 185.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.