MMsINC Database Search


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MMsINC code: MMs01377662

Type: Neutral
Formula: C₁₈H₁₁F₅N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)\C(=C/c2ccccc2OC(F)F)\C#N)ccc1

InChI:

InChI=1/C18H11F5N2O2/c19-17(20)27-15-7-2-1-4-11(15)8-12(10-24)16(26)25-14-6-3-5-13(9-14)18(21,22)23/h1-9,17H,(H,25,26)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.664 kcal/mol

Physical Properties
Molecular Weight: 382.288 g/mol	logS: -5.43845	SlogP: 5.58388	Reactive groups: 0

Topological Properties
Globularity: 0.0796213	Sterimol/B1: 2.1073	Sterimol/B2: 3.05413	Sterimol/B3: 5.23369
Sterimol/B4: 8.28579	Sterimol/L: 16.1871

Surface and Volume Properties
Accessible surface: 578.992	Positive charged surface: 244.787	Negative charged surface: 334.205	Volume: 305.5
Hydrophobic surface: 302.745	Hydrophilic surface: 276.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.