MMsINC Database Search


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MMsINC code: MMs01329170

Type: Neutral
Formula: C₁₇H₁₆F₃N₃O₃

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)NCC)=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6152 kcal/mol

Physical Properties
Molecular Weight: 367.327 g/mol	logS: -3.99638	SlogP: 3.4484	Reactive groups: 0

Topological Properties
Globularity: 0.021732	Sterimol/B1: 3.04183	Sterimol/B2: 3.76348	Sterimol/B3: 3.98814
Sterimol/B4: 7.88467	Sterimol/L: 19.0815

Surface and Volume Properties
Accessible surface: 610.511	Positive charged surface: 346.419	Negative charged surface: 264.093	Volume: 313.75
Hydrophobic surface: 389.335	Hydrophilic surface: 221.176

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.