MMsINC Database Search


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MMsINC code: MMs01508382

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₃

SMILES:

Fc1ccccc1C(=O)NNC(=O)c1cc(OC(F)F)ccc1

InChI:

InChI=1/C15H11F3N2O3/c16-12-7-2-1-6-11(12)14(22)20-19-13(21)9-4-3-5-10(8-9)23-15(17)18/h1-8,15H,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9306 kcal/mol

Physical Properties
Molecular Weight: 324.258 g/mol	logS: -4.01263	SlogP: 2.9218	Reactive groups: 0

Topological Properties
Globularity: 0.00349938	Sterimol/B1: 2.54415	Sterimol/B2: 2.63752	Sterimol/B3: 2.63963
Sterimol/B4: 5.80943	Sterimol/L: 18.2026

Surface and Volume Properties
Accessible surface: 525.619	Positive charged surface: 238.988	Negative charged surface: 286.631	Volume: 265.125
Hydrophobic surface: 348.498	Hydrophilic surface: 177.121

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.