MMsINC Database Search


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MMsINC code: MMs00108186

Type: Neutral
Formula: C₁₄H₁₁F₃N₂O

SMILES:

FC(F)(F)c1cc(Nc2ccccc2C(=O)N)ccc1

InChI:

InChI=1/C14H11F3N2O/c15-14(16,17)9-4-3-5-10(8-9)19-12-7-2-1-6-11(12)13(18)20/h1-8,19H,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0214 kcal/mol

Physical Properties
Molecular Weight: 280.249 g/mol	logS: -4.31387	SlogP: 3.8594	Reactive groups: 0

Topological Properties
Globularity: 0.143195	Sterimol/B1: 3.61366	Sterimol/B2: 3.76176	Sterimol/B3: 4.13116
Sterimol/B4: 5.83413	Sterimol/L: 13.5994

Surface and Volume Properties
Accessible surface: 463.803	Positive charged surface: 220.085	Negative charged surface: 243.718	Volume: 236.375
Hydrophobic surface: 258.537	Hydrophilic surface: 205.266

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