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MMsINC code: MMs02163328

Type: Neutral
Formula: C₁₆H₁₄F₃N₃O₃

SMILES:

FC(F)(F)c1ccc(nc1)NCCNC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C16H14F3N3O3/c17-16(18,19)10-5-6-13(22-9-10)20-7-8-21-14(23)11-3-1-2-4-12(11)15(24)25/h1-6,9H,7-8H2,(H,20,22)(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9959 kcal/mol

Physical Properties
Molecular Weight: 353.3 g/mol	logS: -3.20088	SlogP: 2.952	Reactive groups: 0

Topological Properties
Globularity: 0.0341854	Sterimol/B1: 2.51953	Sterimol/B2: 2.91783	Sterimol/B3: 3.77359
Sterimol/B4: 6.88296	Sterimol/L: 18.0794

Surface and Volume Properties
Accessible surface: 574.926	Positive charged surface: 308.188	Negative charged surface: 266.738	Volume: 294.25
Hydrophobic surface: 306.643	Hydrophilic surface: 268.283

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02163329
MAYBRIDGE-ZINC04299548