MMsINC Database Search


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MMsINC code: MMs00529300

Type: Neutral
Formula: C₁₇H₁₆F₃N₃O₄

SMILES:

FC(F)(F)C(Nc1ncccc1)(NC(=O)c1ccc(OC)cc1)C(OC)=O

InChI:

InChI=1/C17H16F3N3O4/c1-26-12-8-6-11(7-9-12)14(24)23-16(15(25)27-2,17(18,19)20)22-13-5-3-4-10-21-13/h3-10H,1-2H3,(H,21,22)(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.301 kcal/mol

Physical Properties
Molecular Weight: 383.326 g/mol	logS: -3.77243	SlogP: 2.7836	Reactive groups: 1

Topological Properties
Globularity: 0.161386	Sterimol/B1: 4.22868	Sterimol/B2: 4.56053	Sterimol/B3: 4.82251
Sterimol/B4: 6.55434	Sterimol/L: 14.2477

Surface and Volume Properties
Accessible surface: 586.686	Positive charged surface: 360.724	Negative charged surface: 225.962	Volume: 319.625
Hydrophobic surface: 428.32	Hydrophilic surface: 158.366

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.