MMsINC Database Search


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MMsINC code: MMs02115861

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1nc2c(n1CC(=O)Nc1ccccc1OCC)cccc2

InChI:

InChI=1/C18H16F3N3O2/c1-2-26-15-10-6-4-8-13(15)22-16(25)11-24-14-9-5-3-7-12(14)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)=94.3486 kcal/mol

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

Topological Properties
Globularity: 0.0943461	Sterimol/B1: 2.75675	Sterimol/B2: 2.9027	Sterimol/B3: 5.14931
Sterimol/B4: 7.58087	Sterimol/L: 16.4358

Surface and Volume Properties
Accessible surface: 602.775	Positive charged surface: 322.179	Negative charged surface: 280.596	Volume: 315.625
Hydrophobic surface: 430.346	Hydrophilic surface: 172.429

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.