MMsINC Database Search


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MMsINC code: MMs03751243

Type: Neutral
Formula: C₂₁H₁₆F₃N₃O

SMILES:

FC(F)(F)c1ccccc1-c1c(-c2ccc(OC)cc2)c(nc(N)c1C#N)C

InChI:

InChI=1/C21H16F3N3O/c1-12-18(13-7-9-14(28-2)10-8-13)19(16(11-25)20(26)27-12)15-5-3-4-6-17(15)21(22,23)24/h3-10H,1-2H3,(H2,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.286 kcal/mol

Physical Properties
Molecular Weight: 383.373 g/mol	logS: -6.78289	SlogP: 5.5168	Reactive groups: 0

Topological Properties
Globularity: 0.20425	Sterimol/B1: 2.25697	Sterimol/B2: 3.84555	Sterimol/B3: 4.75666
Sterimol/B4: 9.96654	Sterimol/L: 14.8785

Surface and Volume Properties
Accessible surface: 568.786	Positive charged surface: 337.355	Negative charged surface: 230.605	Volume: 339.625
Hydrophobic surface: 364.535	Hydrophilic surface: 204.251

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.