MMsINC Database Search


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MMsINC code: MMs00730170

Type: Neutral
Formula: C₂₂H₁₆F₃N₃O₅

SMILES:

FC(F)(F)C(=O)c1ccc(N(Cc2ccc([N+](=O)[O-])cc2)Cc2ccc([N+](=O)
[O-])cc2)cc1

InChI:

InChI=1/C22H16F3N3O5/c23-22(24,25)21(29)17-5-11-18(12-6-17)26(13-15-1-7-19(8-2-15)27(30)31)14-16-3-9-20(10-4-16)28(32)33/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.414 kcal/mol

Physical Properties
Molecular Weight: 459.38 g/mol	logS: -7.81645	SlogP: 6.4075	Reactive groups: 0

Topological Properties
Globularity: 0.0966509	Sterimol/B1: 2.56885	Sterimol/B2: 4.41844	Sterimol/B3: 5.06185
Sterimol/B4: 9.57505	Sterimol/L: 17.4496

Surface and Volume Properties
Accessible surface: 657.39	Positive charged surface: 227.457	Negative charged surface: 429.933	Volume: 376.625
Hydrophobic surface: 340.558	Hydrophilic surface: 316.832

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.