MMsINC Database Search


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MMsINC code: MMs02645772

Type: Neutral
Formula: C₁₇H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1nn(-c2ccccc2)c(OC(=O)c2ccccc2)c1

InChI:

InChI=1/C17H11F3N2O2/c18-17(19,20)14-11-15(22(21-14)13-9-5-2-6-10-13)24-16(23)12-7-3-1-4-8-12/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.271 kcal/mol

Physical Properties
Molecular Weight: 332.281 g/mol	logS: -5.17358	SlogP: 4.4218	Reactive groups: 0

Topological Properties
Globularity: 0.0369042	Sterimol/B1: 2.81612	Sterimol/B2: 3.18384	Sterimol/B3: 5.37149
Sterimol/B4: 7.21253	Sterimol/L: 13.73

Surface and Volume Properties
Accessible surface: 541.891	Positive charged surface: 217.682	Negative charged surface: 324.208	Volume: 282.5
Hydrophobic surface: 391.735	Hydrophilic surface: 150.156

Pharmacophoric Properties
Hydrogen bond donors: 0	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.