MMsINC Database Search


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MMsINC code: MMs01333821

Type: Neutral
Formula: C₁₇H₁₆F₃N₃O₃

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)N(C)C)=O)ccc1

InChI:

InChI=1/C17H16F3N3O3/c1-23(2)14(24)10-26-16(25)13-7-4-8-21-15(13)22-12-6-3-5-11(9-12)17(18,19)20/h3-9H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.361 kcal/mol

Physical Properties
Molecular Weight: 367.327 g/mol	logS: -3.56318	SlogP: 3.4005	Reactive groups: 0

Topological Properties
Globularity: 0.0256921	Sterimol/B1: 3.33999	Sterimol/B2: 3.52626	Sterimol/B3: 5.09281
Sterimol/B4: 6.76154	Sterimol/L: 17.7168

Surface and Volume Properties
Accessible surface: 608.708	Positive charged surface: 370.83	Negative charged surface: 237.878	Volume: 312.625
Hydrophobic surface: 420.552	Hydrophilic surface: 188.156

Pharmacophoric Properties
Hydrogen bond donors: 1	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.