MMsINC Database Search


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MMsINC code: MMs02704239

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₃

SMILES:

FC(F)(F)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C15H11F3N2O3/c16-15(17,18)11-5-7-12(8-6-11)19-14(21)9-10-3-1-2-4-13(10)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)=102.106 kcal/mol

Physical Properties
Molecular Weight: 324.258 g/mol	logS: -5.26312	SlogP: 4.10627	Reactive groups: 0

Topological Properties
Globularity: 0.0859308	Sterimol/B1: 2.38749	Sterimol/B2: 3.21435	Sterimol/B3: 4.20789
Sterimol/B4: 6.10482	Sterimol/L: 15.1817

Surface and Volume Properties
Accessible surface: 514.387	Positive charged surface: 209.088	Negative charged surface: 305.299	Volume: 263.75
Hydrophobic surface: 314.713	Hydrophilic surface: 199.674

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.