MMsINC Database Search


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MMsINC code: MMs03427967

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₂

SMILES:

FC(F)(F)C(=O)Nc1cc(ccc1)/C(=N/NC(=O)Cc1ccccc1)/C

InChI:

InChI=1/C18H16F3N3O2/c1-12(23-24-16(25)10-13-6-3-2-4-7-13)14-8-5-9-15(11-14)22-17(26)18(19,20)21/h2-9,11H,10H2,1H3,(H,22,26)(H,24,25)/b23-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.35 kcal/mol

Physical Properties
Molecular Weight: 363.339 g/mol	logS: -5.19086	SlogP: 3.69017	Reactive groups: 0

Topological Properties
Globularity: 0.0902521	Sterimol/B1: 2.24915	Sterimol/B2: 3.05972	Sterimol/B3: 5.33948
Sterimol/B4: 7.35989	Sterimol/L: 18.7114

Surface and Volume Properties
Accessible surface: 618.175	Positive charged surface: 297.855	Negative charged surface: 320.32	Volume: 316.125
Hydrophobic surface: 406.855	Hydrophilic surface: 211.32

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.