MMsINC Database Search


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MMsINC code: MMs03071764

Type: Neutral
Formula: C₁₇H₉F₄NO₂

SMILES:

Fc1cc2c(nc(cc2C(O)=O)-c2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C17H9F4NO2/c18-11-4-5-14-12(7-11)13(16(23)24)8-15(22-14)9-2-1-3-10(6-9)17(19,20)21/h1-8H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4244 kcal/mol

Physical Properties
Molecular Weight: 335.256 g/mol	logS: -5.68953	SlogP: 5.0694	Reactive groups: 0

Topological Properties
Globularity: 0.00723432	Sterimol/B1: 2.097	Sterimol/B2: 3.03208	Sterimol/B3: 3.86134
Sterimol/B4: 7.06371	Sterimol/L: 14.6482

Surface and Volume Properties
Accessible surface: 507.136	Positive charged surface: 193.131	Negative charged surface: 303.476	Volume: 267.625
Hydrophobic surface: 297.783	Hydrophilic surface: 209.353

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03071765
PUBCHEM-ZINC03757220