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MMsINC code: MMs02683581

Type: Neutral
Formula: C₁₇H₁₁F₃N₂O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.793 kcal/mol

Physical Properties
Molecular Weight: 348.28 g/mol	logS: -4.36239	SlogP: 3.5591	Reactive groups: 1

Topological Properties
Globularity: 0.0208935	Sterimol/B1: 2.46756	Sterimol/B2: 2.97876	Sterimol/B3: 5.35126
Sterimol/B4: 6.84701	Sterimol/L: 14.1018

Surface and Volume Properties
Accessible surface: 528.068	Positive charged surface: 280.338	Negative charged surface: 247.73	Volume: 282.375
Hydrophobic surface: 376.033	Hydrophilic surface: 152.035

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02683582
PUBCHEM-ZINC00438607