MMsINC Database Search


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MMsINC code: MMs02769166

Type: Neutral
Formula: C₁₃H₁₀F₃N₃O₂

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2[nH+]cccc2[O-])ccc1

InChI:

InChI=1/C13H10F3N3O2/c14-13(15,16)8-3-1-4-9(7-8)18-12(21)19-11-10(20)5-2-6-17-11/h1-7,20H,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4229 kcal/mol

Physical Properties
Molecular Weight: 297.236 g/mol	logS: -3.23583	SlogP: 3.6188	Reactive groups: 0

Topological Properties
Globularity: 0.0217738	Sterimol/B1: 2.097	Sterimol/B2: 3.03606	Sterimol/B3: 3.80459
Sterimol/B4: 5.91141	Sterimol/L: 14.6128

Surface and Volume Properties
Accessible surface: 483.315	Positive charged surface: 223.987	Negative charged surface: 259.328	Volume: 236.5
Hydrophobic surface: 249.291	Hydrophilic surface: 234.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 2
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.