MMsINC Database Search


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MMsINC code: MMs01076635

Type: Neutral
Formula: C₂₁H₁₅F₃N₂

SMILES:

FC(F)(F)c1cc(Nc2cc(nc3c2ccc2c3cccc2)C)ccc1

InChI:

InChI=1/C21H15F3N2/c1-13-11-19(26-16-7-4-6-15(12-16)21(22,23)24)18-10-9-14-5-2-3-8-17(14)20(18)25-13/h2-12H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.772 kcal/mol

Physical Properties
Molecular Weight: 352.359 g/mol	logS: -6.84156	SlogP: 6.77032	Reactive groups: 0

Topological Properties
Globularity: 0.0328297	Sterimol/B1: 2.0742	Sterimol/B2: 3.27514	Sterimol/B3: 3.85077
Sterimol/B4: 8.43054	Sterimol/L: 17.3968

Surface and Volume Properties
Accessible surface: 576.914	Positive charged surface: 266.001	Negative charged surface: 293.866	Volume: 315.125
Hydrophobic surface: 450.111	Hydrophilic surface: 126.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.