MMsINC Database Search


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MMsINC code: MMs01601073

Type: Neutral
Formula: C₁₁H₉F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)C(C)=C)ccc1[N+](=O)[O-]

InChI:

InChI=1/C11H9F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-5H,1H2,2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6066 kcal/mol

Physical Properties
Molecular Weight: 274.198 g/mol	logS: -3.94693	SlogP: 3.4397	Reactive groups: 0

Topological Properties
Globularity: 0.0294793	Sterimol/B1: 2.53006	Sterimol/B2: 3.1964	Sterimol/B3: 3.35069
Sterimol/B4: 5.41445	Sterimol/L: 13.9106

Surface and Volume Properties
Accessible surface: 438.191	Positive charged surface: 165.446	Negative charged surface: 272.745	Volume: 213.625
Hydrophobic surface: 210.915	Hydrophilic surface: 227.276

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.