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MMsINC code: MMs02288092

Type: Neutral
Formula: C₁₇H₁₀F₃N₃O₄

SMILES:

FC(F)(F)c1cc2nc(Nc3ccc(cc3)C(O)=O)c(nc2cc1)C(O)=O

InChI:

InChI=1/C17H10F3N3O4/c18-17(19,20)9-3-6-11-12(7-9)23-14(13(22-11)16(26)27)21-10-4-1-8(2-5-10)15(24)25/h1-7H,(H,21,23)(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.872 kcal/mol

Physical Properties
Molecular Weight: 377.278 g/mol	logS: -3.76393	SlogP: 4.1001	Reactive groups: 0

Topological Properties
Globularity: 0.018198	Sterimol/B1: 2.43796	Sterimol/B2: 2.97647	Sterimol/B3: 6.00267
Sterimol/B4: 6.55148	Sterimol/L: 15.0738

Surface and Volume Properties
Accessible surface: 561.878	Positive charged surface: 251.808	Negative charged surface: 310.07	Volume: 294.375
Hydrophobic surface: 218.565	Hydrophilic surface: 343.313

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02288093
NCID-ZINC01647665