MMsINC Database Search


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MMsINC code: MMs00525939

Type: Neutral
Formula: C₁₀H₉F₃N₂O₃

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(ON=C(C)C)cc1

InChI:

InChI=1/C10H9F3N2O3/c1-6(2)14-18-9-4-3-7(10(11,12)13)5-8(9)15(16)17/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8729 kcal/mol

Physical Properties
Molecular Weight: 262.187 g/mol	logS: -3.74327	SlogP: 3.6997	Reactive groups: 0

Topological Properties
Globularity: 0.0904768	Sterimol/B1: 2.09708	Sterimol/B2: 3.79542	Sterimol/B3: 4.77415
Sterimol/B4: 5.1805	Sterimol/L: 13.2168

Surface and Volume Properties
Accessible surface: 440.783	Positive charged surface: 179.699	Negative charged surface: 261.084	Volume: 206.125
Hydrophobic surface: 260.194	Hydrophilic surface: 180.589

Pharmacophoric Properties
Hydrogen bond donors: 0	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.