MMsINC Database Search


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MMsINC code: MMs02611007

Type: Neutral
Formula: C₂₀H₁₈F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NCCc2ccccc2)c1)C

InChI:

InChI=1/C20H18F3N3/c1-14-25-18(16-8-5-9-17(12-16)20(21,22)23)13-19(26-14)24-11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5849 kcal/mol

Physical Properties
Molecular Weight: 357.379 g/mol	logS: -5.66885	SlogP: 5.43689	Reactive groups: 0

Topological Properties
Globularity: 0.0423844	Sterimol/B1: 2.28162	Sterimol/B2: 3.55541	Sterimol/B3: 3.68775
Sterimol/B4: 9.7704	Sterimol/L: 16.5356

Surface and Volume Properties
Accessible surface: 630.527	Positive charged surface: 318.798	Negative charged surface: 306.336	Volume: 331.875
Hydrophobic surface: 459.039	Hydrophilic surface: 171.488

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.