MMsINC Database Search


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MMsINC code: MMs00655437

Type: Neutral
Formula: C₂₂H₁₈F₃N₃O₂

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1cc(OC)c(OC)cc1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C22H18F3N3O2/c1-13-20-16(22(23,24)25)12-17(14-9-10-18(29-2)19(11-14)30-3)26-21(20)28(27-13)15-7-5-4-6-8-15/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.986 kcal/mol

Physical Properties
Molecular Weight: 413.399 g/mol	logS: -7.23027	SlogP: 5.74342	Reactive groups: 0

Topological Properties
Globularity: 0.0241953	Sterimol/B1: 2.6346	Sterimol/B2: 2.93428	Sterimol/B3: 3.45355
Sterimol/B4: 10.0785	Sterimol/L: 16.1619

Surface and Volume Properties
Accessible surface: 626.53	Positive charged surface: 348.301	Negative charged surface: 268.435	Volume: 364.25
Hydrophobic surface: 502.289	Hydrophilic surface: 124.241

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.