MMsINC Database Search


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MMsINC code: MMs02105912

Type: Neutral
Formula: C₂₀H₁₆F₃N₃O₂

SMILES:

FC(F)(F)C=1C=CC(=O)N(C=1)Cc1ccc(NC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C20H16F3N3O2/c21-20(22,23)15-8-11-18(27)26(13-15)12-14-6-9-17(10-7-14)25-19(28)24-16-4-2-1-3-5-16/h1-11,13H,12H2,(H2,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8567 kcal/mol

Physical Properties
Molecular Weight: 387.361 g/mol	logS: -5.312	SlogP: 5.3615	Reactive groups: 0

Topological Properties
Globularity: 0.0626557	Sterimol/B1: 3.57512	Sterimol/B2: 3.66851	Sterimol/B3: 4.26397
Sterimol/B4: 6.10861	Sterimol/L: 17.9928

Surface and Volume Properties
Accessible surface: 621.172	Positive charged surface: 298.451	Negative charged surface: 322.721	Volume: 336
Hydrophobic surface: 420.605	Hydrophilic surface: 200.567

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.