MMsINC Database Search


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MMsINC code: MMs03006972

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)c2ccccc2NC(=O)C)ccc1

InChI:

InChI=1/C16H13F3N2O2/c1-10(22)20-14-8-3-2-7-13(14)15(23)21-12-6-4-5-11(9-12)16(17,18)19/h2-9H,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.688 kcal/mol

Physical Properties
Molecular Weight: 322.286 g/mol	logS: -4.62087	SlogP: 4.2276	Reactive groups: 0

Topological Properties
Globularity: 0.0249512	Sterimol/B1: 2.08144	Sterimol/B2: 2.57004	Sterimol/B3: 3.68859
Sterimol/B4: 8.9503	Sterimol/L: 13.951

Surface and Volume Properties
Accessible surface: 533.898	Positive charged surface: 249.275	Negative charged surface: 284.623	Volume: 273.375
Hydrophobic surface: 364.83	Hydrophilic surface: 169.068

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.