MMsINC Database Search


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MMsINC code: MMs02128286

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1ccncc1C(=O)NCC(=O)c1ccccc1

InChI:

InChI=1/C15H11F3N2O2/c16-15(17,18)12-6-7-19-8-11(12)14(22)20-9-13(21)10-4-2-1-3-5-10/h1-8H,9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7135 kcal/mol

Physical Properties
Molecular Weight: 308.259 g/mol	logS: -3.42867	SlogP: 3.0246	Reactive groups: 0

Topological Properties
Globularity: 0.00757847	Sterimol/B1: 2.63219	Sterimol/B2: 2.64497	Sterimol/B3: 3.5614
Sterimol/B4: 4.5603	Sterimol/L: 16.2678

Surface and Volume Properties
Accessible surface: 506.357	Positive charged surface: 258.05	Negative charged surface: 248.307	Volume: 256.875
Hydrophobic surface: 337.145	Hydrophilic surface: 169.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.