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MMsINC code: MMs02795791

Type: Neutral
Formula: C₁₆H₁₀F₃N₃O₃

SMILES:

FC(F)(F)c1nc(Nc2cc(O)c(cc2)C(O)=O)c2c(n1)cccc2

InChI:

InChI=1/C16H10F3N3O3/c17-16(18,19)15-21-11-4-2-1-3-9(11)13(22-15)20-8-5-6-10(14(24)25)12(23)7-8/h1-7,23H,(H,24,25)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.677 kcal/mol

Physical Properties
Molecular Weight: 349.268 g/mol	logS: -4.56182	SlogP: 4.1075	Reactive groups: 0

Topological Properties
Globularity: 0.0360888	Sterimol/B1: 2.4859	Sterimol/B2: 3.10181	Sterimol/B3: 3.40562
Sterimol/B4: 7.64966	Sterimol/L: 16.2086

Surface and Volume Properties
Accessible surface: 528.858	Positive charged surface: 249.949	Negative charged surface: 273.501	Volume: 278.125
Hydrophobic surface: 252.338	Hydrophilic surface: 276.52

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02795792
PUBCHEM-ZINC01292875