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MMsINC code: MMs02186853

Type: Ionized
Formula: C₁₇H₁₀F₃N₄O₃-

SMILES:

FC(F)(F)C\1=NN(C(=O)/C/1=N/Nc1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H11F3N4O3/c18-17(19,20)14-13(15(25)24(23-14)10-6-2-1-3-7-10)22-21-12-9-5-4-8-11(12)16(26)27/h1-9,21H,(H,26,27)/p-1/b22-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5765 kcal/mol

Physical Properties
Molecular Weight: 375.286 g/mol	logS: -5.42797	SlogP: 2.203	Reactive groups: 0

Topological Properties
Globularity: 0.00466553	Sterimol/B1: 2.38008	Sterimol/B2: 2.79402	Sterimol/B3: 4.32887
Sterimol/B4: 7.27482	Sterimol/L: 17.2796

Surface and Volume Properties
Accessible surface: 568.409	Positive charged surface: 236.01	Negative charged surface: 332.4	Volume: 301.625
Hydrophobic surface: 340.726	Hydrophilic surface: 227.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02186852
MDPI-ZINC04292562