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MMsINC code: MMs01632824

Type: Neutral
Formula: C₁₂H₁₄F₃N₃O₃

SMILES:

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

InChI:

InChI=1/C12H14F3N3O3/c1-7(2)17-11(19)6-16-9-4-3-8(12(13,14)15)5-10(9)18(20)21/h3-5,7,16H,6H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9122 kcal/mol

Physical Properties
Molecular Weight: 305.256 g/mol	logS: -3.85511	SlogP: 2.8616	Reactive groups: 0

Topological Properties
Globularity: 0.0324928	Sterimol/B1: 2.22689	Sterimol/B2: 4.2403	Sterimol/B3: 4.4987
Sterimol/B4: 4.6839	Sterimol/L: 15.9534

Surface and Volume Properties
Accessible surface: 511.96	Positive charged surface: 237.218	Negative charged surface: 274.742	Volume: 248.25
Hydrophobic surface: 241.136	Hydrophilic surface: 270.824

Pharmacophoric Properties
Hydrogen bond donors: 2	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.