MMsINC Database Search


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MMsINC code: MMs00589004

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₄

SMILES:

FC(F)(F)c1ccccc1NC(=O)COc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H11F3N2O4/c16-15(17,18)10-5-1-2-6-11(10)19-14(21)9-24-13-8-4-3-7-12(13)20(22)23/h1-8H,9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.75 kcal/mol

Physical Properties
Molecular Weight: 340.257 g/mol	logS: -5.27847	SlogP: 3.9426	Reactive groups: 0

Topological Properties
Globularity: 0.0172593	Sterimol/B1: 2.47082	Sterimol/B2: 3.26137	Sterimol/B3: 3.64834
Sterimol/B4: 5.6171	Sterimol/L: 16.0852

Surface and Volume Properties
Accessible surface: 530.524	Positive charged surface: 216.797	Negative charged surface: 313.727	Volume: 269.875
Hydrophobic surface: 331.835	Hydrophilic surface: 198.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.