MMsINC Database Search


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MMsINC code: MMs03751216

Type: Neutral
Formula: C₂₁H₁₆F₃N₃O

SMILES:

FC(F)(F)c1cc(ccc1)-c1c(-c2ccccc2OC)c(nc(N)c1C#N)C

InChI:

InChI=1/C21H16F3N3O/c1-12-18(15-8-3-4-9-17(15)28-2)19(16(11-25)20(26)27-12)13-6-5-7-14(10-13)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)=108.922 kcal/mol

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

Topological Properties
Globularity: 0.39386	Sterimol/B1: 4.56115	Sterimol/B2: 5.31366	Sterimol/B3: 6.01187
Sterimol/B4: 6.78945	Sterimol/L: 13.0646

Surface and Volume Properties
Accessible surface: 578.374	Positive charged surface: 323.531	Negative charged surface: 253.72	Volume: 341.5
Hydrophobic surface: 348.408	Hydrophilic surface: 229.966

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.