MMsINC Database Search


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MMsINC code: MMs01427316

Type: Neutral
Formula: C₁₆H₉F₃N₂O₂

SMILES:

Fc1c(F)c(F)ccc1NC(=O)C1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C16H9F3N2O2/c17-10-5-6-12(15(19)14(10)18)21-16(23)9-7-13(22)20-11-4-2-1-3-8(9)11/h1-7H,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0089 kcal/mol

Physical Properties
Molecular Weight: 318.254 g/mol	logS: -5.10615	SlogP: 3.0781	Reactive groups: 0

Topological Properties
Globularity: 0.00434664	Sterimol/B1: 2.13661	Sterimol/B2: 2.55716	Sterimol/B3: 2.60248
Sterimol/B4: 7.882	Sterimol/L: 15.0531

Surface and Volume Properties
Accessible surface: 490.015	Positive charged surface: 219.457	Negative charged surface: 270.558	Volume: 254.75
Hydrophobic surface: 390.29	Hydrophilic surface: 99.725

Pharmacophoric Properties
Hydrogen bond donors: 2	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.