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MMsINC code: MMs02163329

Type: Ionized
Formula: C₁₆H₁₃F₃N₃O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3886 kcal/mol

Physical Properties
Molecular Weight: 352.292 g/mol	logS: -3.46133	SlogP: 1.6173	Reactive groups: 0

Topological Properties
Globularity: 0.0361419	Sterimol/B1: 2.47659	Sterimol/B2: 3.12034	Sterimol/B3: 3.64587
Sterimol/B4: 6.59104	Sterimol/L: 18.1288

Surface and Volume Properties
Accessible surface: 567.818	Positive charged surface: 271.324	Negative charged surface: 296.494	Volume: 290.375
Hydrophobic surface: 316.152	Hydrophilic surface: 251.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02163328
MAYBRIDGE-ZINC04299548