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MMsINC code: MMs03798246

Type: Neutral
Formula: C₁₅H₁₆F₃N₃O₄

SMILES:

FC(F)(F)C(=O)\C=C\NC(C(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H16F3N3O4/c1-9(2)13(19-8-7-12(22)15(16,17)18)14(23)20-10-3-5-11(6-4-10)21(24)25/h3-9,13,19H,1-2H3,(H,20,23)/b8-7+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.7 kcal/mol

Physical Properties
Molecular Weight: 359.304 g/mol	logS: -4.5618	SlogP: 3.2125	Reactive groups: 1

Topological Properties
Globularity: 0.0632888	Sterimol/B1: 2.51016	Sterimol/B2: 3.25261	Sterimol/B3: 3.9456
Sterimol/B4: 7.06461	Sterimol/L: 18.5414

Surface and Volume Properties
Accessible surface: 579.495	Positive charged surface: 238.849	Negative charged surface: 340.646	Volume: 296.375
Hydrophobic surface: 275.27	Hydrophilic surface: 304.225

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03798247
PUBCHEM-ZINC06564127