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MMsINC code: MMs03403317

Type: Neutral
Formula: C₁₇H₂₀F₃N₃O₂

SMILES:

FC(F)(F)C(=O)Nc1cc(ccc1)/C(=N/NC(=O)C1CCCCC1)/C

InChI:

InChI=1/C17H20F3N3O2/c1-11(22-23-15(24)12-6-3-2-4-7-12)13-8-5-9-14(10-13)21-16(25)17(18,19)20/h5,8-10,12H,2-4,6-7H2,1H3,(H,21,25)(H,23,24)/b22-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.38 kcal/mol

Physical Properties
Molecular Weight: 355.36 g/mol	logS: -5.21601	SlogP: 4.0278	Reactive groups: 0

Topological Properties
Globularity: 0.0950696	Sterimol/B1: 2.44432	Sterimol/B2: 3.7458	Sterimol/B3: 5.10674
Sterimol/B4: 7.9372	Sterimol/L: 16.8475

Surface and Volume Properties
Accessible surface: 603.338	Positive charged surface: 331.938	Negative charged surface: 271.4	Volume: 313
Hydrophobic surface: 394.496	Hydrophilic surface: 208.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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.