MMsINC Database Search


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MMsINC code: MMs00260940

Type: Neutral
Formula: C₂₂H₁₆F₃N₃

SMILES:

FC(F)(F)c1cc(Nc2nc(c3cc(ccc3n2)C)-c2ccccc2)ccc1

InChI:

InChI=1/C22H16F3N3/c1-14-10-11-19-18(12-14)20(15-6-3-2-4-7-15)28-21(27-19)26-17-9-5-8-16(13-17)22(23,24)25/h2-13H,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5301 kcal/mol

Physical Properties
Molecular Weight: 379.385 g/mol	logS: -8.28213	SlogP: 6.67912	Reactive groups: 0

Topological Properties
Globularity: 0.041491	Sterimol/B1: 2.47001	Sterimol/B2: 3.37116	Sterimol/B3: 3.66408
Sterimol/B4: 9.18556	Sterimol/L: 16.8718

Surface and Volume Properties
Accessible surface: 625.551	Positive charged surface: 300.386	Negative charged surface: 317.662	Volume: 340.25
Hydrophobic surface: 465.09	Hydrophilic surface: 160.461

Pharmacophoric Properties
Hydrogen bond donors: 1	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.