MMsINC Database Search


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MMsINC code: MMs01956049

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₃

SMILES:

FC(F)(F)c1nc(nc(c1-c1ccccc1OC)-c1ccc(OC)cc1O)N

InChI:

InChI=1/C19H16F3N3O3/c1-27-10-7-8-11(13(26)9-10)16-15(12-5-3-4-6-14(12)28-2)17(19(20,21)22)25-18(23)24-16/h3-9,26H,1-2H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.539 kcal/mol

Physical Properties
Molecular Weight: 391.349 g/mol	logS: -6.3802	SlogP: 4.4459	Reactive groups: 0

Topological Properties
Globularity: 0.294787	Sterimol/B1: 3.71996	Sterimol/B2: 5.639	Sterimol/B3: 5.80953
Sterimol/B4: 6.43817	Sterimol/L: 14.633

Surface and Volume Properties
Accessible surface: 584.141	Positive charged surface: 377.54	Negative charged surface: 204.622	Volume: 331
Hydrophobic surface: 350.873	Hydrophilic surface: 233.268

Pharmacophoric Properties
Hydrogen bond donors: 2	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.