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MMsINC code: MMs02287354

Type: Neutral
Formula: C₁₆H₁₀F₃N₃O₂

SMILES:

FC(F)(F)c1cc2ncc(nc2cc1)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H10F3N3O2/c17-16(18,19)10-3-6-12-13(7-10)20-8-14(22-12)21-11-4-1-9(2-5-11)15(23)24/h1-8H,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.462 kcal/mol

Physical Properties
Molecular Weight: 333.269 g/mol	logS: -3.64161	SlogP: 4.4019	Reactive groups: 0

Topological Properties
Globularity: 0.0262675	Sterimol/B1: 2.28601	Sterimol/B2: 3.56845	Sterimol/B3: 4.55784
Sterimol/B4: 5.30655	Sterimol/L: 16.1557

Surface and Volume Properties
Accessible surface: 519.977	Positive charged surface: 254.373	Negative charged surface: 265.603	Volume: 270.125
Hydrophobic surface: 265.46	Hydrophilic surface: 254.517

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02287355
NCID-ZINC01646713