MMsINC Database Search


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MMsINC code: MMs00791640

Type: Neutral
Formula: C₂₁H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2ccccc2NC(=O)c2ccccc2O)ccc1

InChI:

InChI=1/C21H15F3N2O3/c22-21(23,24)13-6-5-7-14(12-13)25-19(28)15-8-1-3-10-17(15)26-20(29)16-9-2-4-11-18(16)27/h1-12,27H,(H,25,28)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.706 kcal/mol

Physical Properties
Molecular Weight: 400.356 g/mol	logS: -6.01946	SlogP: 5.2271	Reactive groups: 0

Topological Properties
Globularity: 0.0290631	Sterimol/B1: 2.49271	Sterimol/B2: 3.0709	Sterimol/B3: 3.35701
Sterimol/B4: 10.7778	Sterimol/L: 15.4574

Surface and Volume Properties
Accessible surface: 610.899	Positive charged surface: 292.606	Negative charged surface: 318.293	Volume: 341.625
Hydrophobic surface: 419.946	Hydrophilic surface: 190.953

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.