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MMsINC code: MMs02683582

Type: Ionized
Formula: C₁₇H₁₀F₃N₂O₃-

SMILES:

Fc1c(F)c(F)c2NC=C(C(=O)[O-])C(=O)c2c1NCc1ccccc1

InChI:

InChI=1/C17H11F3N2O3/c18-11-12(19)14(21-6-8-4-2-1-3-5-8)10-15(13(11)20)22-7-9(16(10)23)17(24)25/h1-5,7,21H,6H2,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7769 kcal/mol

Physical Properties
Molecular Weight: 347.272 g/mol	logS: -4.62284	SlogP: 2.2244	Reactive groups: 1

Topological Properties
Globularity: 0.0502446	Sterimol/B1: 3.26315	Sterimol/B2: 3.30705	Sterimol/B3: 4.9189
Sterimol/B4: 6.88902	Sterimol/L: 14.1029

Surface and Volume Properties
Accessible surface: 532.898	Positive charged surface: 252.896	Negative charged surface: 280.002	Volume: 280.625
Hydrophobic surface: 384.643	Hydrophilic surface: 148.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02683581
PUBCHEM-ZINC00438607