MMsINC Database Search


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MMsINC code: MMs02614616

Type: Neutral
Formula: C₂₀H₁₆F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NCC=C)c1)-c1ccccc1

InChI:

InChI=1/C20H16F3N3/c1-2-11-24-18-13-17(15-9-6-10-16(12-15)20(21,22)23)25-19(26-18)14-7-4-3-5-8-14/h2-10,12-13H,1,11H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1751 kcal/mol

Physical Properties
Molecular Weight: 355.363 g/mol	logS: -7.02908	SlogP: 5.7388	Reactive groups: 0

Topological Properties
Globularity: 0.0180478	Sterimol/B1: 2.26653	Sterimol/B2: 3.27174	Sterimol/B3: 5.03066
Sterimol/B4: 9.67372	Sterimol/L: 15.7666

Surface and Volume Properties
Accessible surface: 608.165	Positive charged surface: 276.561	Negative charged surface: 321.527	Volume: 327.75
Hydrophobic surface: 388.86	Hydrophilic surface: 219.305

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.