MMsINC Database Search


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MMsINC code: MMs00710514

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2cc([N+](=O)[O-])c(cc2)C)ccc1

InChI:

InChI=1/C15H11F3N2O3/c1-9-5-6-10(7-13(9)20(22)23)14(21)19-12-4-2-3-11(8-12)15(16,17)18/h2-8H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.846 kcal/mol

Physical Properties
Molecular Weight: 324.258 g/mol	logS: -5.36212	SlogP: 4.48582	Reactive groups: 0

Topological Properties
Globularity: 0.0210426	Sterimol/B1: 3.06418	Sterimol/B2: 3.13769	Sterimol/B3: 3.77373
Sterimol/B4: 5.4695	Sterimol/L: 15.4115

Surface and Volume Properties
Accessible surface: 516.904	Positive charged surface: 197.179	Negative charged surface: 319.725	Volume: 263.875
Hydrophobic surface: 305.018	Hydrophilic surface: 211.886

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.