MMsINC Database Search


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MMsINC code: MMs00910276

Type: Neutral
Formula: C₁₂H₈F₆N₂O

SMILES:

FC(F)(F)C(C(=O)Nc1ccc(cc1)C#N)(C(F)(F)F)C

InChI:

InChI=1/C12H8F6N2O/c1-10(11(13,14)15,12(16,17)18)9(21)20-8-4-2-7(6-19)3-5-8/h2-5H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8051 kcal/mol

Physical Properties
Molecular Weight: 310.197 g/mol	logS: -4.06213	SlogP: 4.46748	Reactive groups: 1

Topological Properties
Globularity: 0.0846887	Sterimol/B1: 1.969	Sterimol/B2: 3.88223	Sterimol/B3: 3.93352
Sterimol/B4: 5.02315	Sterimol/L: 14.561

Surface and Volume Properties
Accessible surface: 447.091	Positive charged surface: 158.574	Negative charged surface: 288.517	Volume: 227.75
Hydrophobic surface: 176.485	Hydrophilic surface: 270.606

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.