MMsINC Database Search


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MMsINC code: MMs02163719

Type: Neutral
Formula: C₁₄H₉F₃N₂O₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NC(=O)c2ccccc2O)cc1

InChI:

InChI=1/C14H9F3N2O4/c15-14(16,17)8-5-6-10(11(7-8)19(22)23)18-13(21)9-3-1-2-4-12(9)20/h1-7,20H,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.756 kcal/mol

Physical Properties
Molecular Weight: 326.23 g/mol	logS: -4.8397	SlogP: 3.883	Reactive groups: 0

Topological Properties
Globularity: 0.0224558	Sterimol/B1: 2.097	Sterimol/B2: 3.24757	Sterimol/B3: 3.896
Sterimol/B4: 5.58349	Sterimol/L: 15.2877

Surface and Volume Properties
Accessible surface: 492.064	Positive charged surface: 187.123	Negative charged surface: 304.94	Volume: 250.625
Hydrophobic surface: 251.256	Hydrophilic surface: 240.808

Pharmacophoric Properties
Hydrogen bond donors: 2	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.