MMsINC Database Search


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MMsINC code: MMs00938836

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O₂

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccccc1OC)NCc1ccc(OC)cc1

InChI:

InChI=1/C20H18F3N3O2/c1-27-14-9-7-13(8-10-14)12-24-19-25-16(11-18(26-19)20(21,22)23)15-5-3-4-6-17(15)28-2/h3-11H,12H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5423 kcal/mol

Physical Properties
Molecular Weight: 389.377 g/mol	logS: -6.15925	SlogP: 5.3696	Reactive groups: 0

Topological Properties
Globularity: 0.0409845	Sterimol/B1: 2.65274	Sterimol/B2: 4.02006	Sterimol/B3: 4.74178
Sterimol/B4: 8.0568	Sterimol/L: 18.5606

Surface and Volume Properties
Accessible surface: 658.05	Positive charged surface: 394.382	Negative charged surface: 257.907	Volume: 344.875
Hydrophobic surface: 498.266	Hydrophilic surface: 159.784

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.