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MMsINC code: MMs02980664

Type: Neutral
Formula: C₁₇H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1cc(Nc2nc3c(cccc3)c(c2)C(O)=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2059 kcal/mol

Physical Properties
Molecular Weight: 332.281 g/mol	logS: -4.93095	SlogP: 5.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0338668	Sterimol/B1: 3.25346	Sterimol/B2: 3.33436	Sterimol/B3: 3.58589
Sterimol/B4: 7.45642	Sterimol/L: 14.8513

Surface and Volume Properties
Accessible surface: 520.204	Positive charged surface: 235.275	Negative charged surface: 279.75	Volume: 274.375
Hydrophobic surface: 293.89	Hydrophilic surface: 226.314

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02980665
PUBCHEM-ZINC03018341