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MMsINC code: MMs01112295

Type: Ionized
Formula: C₁₇H₁₂F₃N₂O₃-

SMILES:

FC(F)(F)c1cc(ccc1)CC(=O)N\N=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H13F3N2O3/c18-17(19,20)14-3-1-2-12(8-14)9-15(23)22-21-10-11-4-6-13(7-5-11)16(24)25/h1-8,10H,9H2,(H,22,23)(H,24,25)/p-1/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9962 kcal/mol

Physical Properties
Molecular Weight: 349.288 g/mol	logS: -4.88602	SlogP: 2.07317	Reactive groups: 0

Topological Properties
Globularity: 0.0461491	Sterimol/B1: 2.49311	Sterimol/B2: 2.97991	Sterimol/B3: 4.94903
Sterimol/B4: 5.63995	Sterimol/L: 19.6901

Surface and Volume Properties
Accessible surface: 592.086	Positive charged surface: 251.591	Negative charged surface: 340.495	Volume: 293.875
Hydrophobic surface: 323.079	Hydrophilic surface: 269.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01112294
CHEMSTAR-ZINC04499582