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MMsINC code: MMs00287141

Type: Ionized
Formula: C₁₃H₁₀F₃N₂O₃-

SMILES:

FC(F)(F)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C13H11F3N2O3/c14-13(15,16)12(21)18-10(11(19)20)5-7-6-17-9-4-2-1-3-8(7)9/h1-4,6,10,17H,5H2,(H,18,21)(H,19,20)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4909 kcal/mol

Physical Properties
Molecular Weight: 299.228 g/mol	logS: -3.22166	SlogP: 0.92727	Reactive groups: 0

Topological Properties
Globularity: 0.250505	Sterimol/B1: 2.15752	Sterimol/B2: 4.05751	Sterimol/B3: 5.45589
Sterimol/B4: 5.70692	Sterimol/L: 12.249

Surface and Volume Properties
Accessible surface: 451.082	Positive charged surface: 195.765	Negative charged surface: 252.253	Volume: 238.625
Hydrophobic surface: 201.733	Hydrophilic surface: 249.349

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00287140
ASINEX-ZINC03154989