MMsINC Database Search


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MMsINC code: MMs00541335

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1nc2c(n1CC(=O)Nc1ccc(OCC)cc1)cccc2

InChI:

InChI=1/C18H16F3N3O2/c1-2-26-13-9-7-12(8-10-13)22-16(25)11-24-15-6-4-3-5-14(15)23-17(24)18(19,20)21/h3-10H,2,11H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2423 kcal/mol

Physical Properties
Molecular Weight: 363.339 g/mol	logS: -4.96098	SlogP: 4.6704	Reactive groups: 0

Topological Properties
Globularity: 0.0659758	Sterimol/B1: 2.61923	Sterimol/B2: 3.97078	Sterimol/B3: 4.55074
Sterimol/B4: 6.00889	Sterimol/L: 17.9951

Surface and Volume Properties
Accessible surface: 601.957	Positive charged surface: 318.844	Negative charged surface: 283.114	Volume: 318.125
Hydrophobic surface: 419.972	Hydrophilic surface: 181.985

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.