MMsINC Database Search


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MMsINC code: MMs00273581

Type: Neutral
Formula: C₁₃H₁₁F₃N₂O₂

SMILES:

FC(F)(F)C(=O)c1c2c(n(CC(=O)N)c1C)cccc2

InChI:

InChI=1/C13H11F3N2O2/c1-7-11(12(20)13(14,15)16)8-4-2-3-5-9(8)18(7)6-10(17)19/h2-5H,6H2,1H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1484 kcal/mol

Physical Properties
Molecular Weight: 284.237 g/mol	logS: -3.54864	SlogP: 2.86632	Reactive groups: 0

Topological Properties
Globularity: 0.129974	Sterimol/B1: 2.26132	Sterimol/B2: 2.47496	Sterimol/B3: 4.19529
Sterimol/B4: 8.50228	Sterimol/L: 11.9946

Surface and Volume Properties
Accessible surface: 457.312	Positive charged surface: 200.441	Negative charged surface: 253.011	Volume: 233.5
Hydrophobic surface: 230.754	Hydrophilic surface: 226.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.