MMsINC Database Search


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MMsINC code: MMs03109355

Type: Neutral
Formula: C₂₁H₁₆F₃N₃O

SMILES:

FC(F)(F)c1ccccc1-c1cc2c(ncnc2N(Cc2occc2)C)cc1

InChI:

InChI=1/C21H16F3N3O/c1-27(12-15-5-4-10-28-15)20-17-11-14(8-9-19(17)25-13-26-20)16-6-2-3-7-18(16)21(22,23)24/h2-11,13H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.468 kcal/mol

Physical Properties
Molecular Weight: 383.373 g/mol	logS: -7.37549	SlogP: 6.1229	Reactive groups: 0

Topological Properties
Globularity: 0.138118	Sterimol/B1: 2.49631	Sterimol/B2: 5.75781	Sterimol/B3: 5.90101
Sterimol/B4: 6.3485	Sterimol/L: 13.9424

Surface and Volume Properties
Accessible surface: 599.902	Positive charged surface: 327.81	Negative charged surface: 266.182	Volume: 338
Hydrophobic surface: 448.263	Hydrophilic surface: 151.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.