MMsINC Database Search


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MMsINC code: MMs02141071

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O

SMILES:

FC(F)(F)c1nn(C)c(NC(=O)c2ccccc2)c1-c1ccccc1

InChI:

InChI=1/C18H14F3N3O/c1-24-16(22-17(25)13-10-6-3-7-11-13)14(12-8-4-2-5-9-12)15(23-24)18(19,20)21/h2-11H,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.715 kcal/mol

Physical Properties
Molecular Weight: 345.324 g/mol	logS: -5.63203	SlogP: 5.0289	Reactive groups: 0

Topological Properties
Globularity: 0.108906	Sterimol/B1: 2.36734	Sterimol/B2: 2.92028	Sterimol/B3: 3.91941
Sterimol/B4: 9.86732	Sterimol/L: 14.2281

Surface and Volume Properties
Accessible surface: 553.804	Positive charged surface: 280.668	Negative charged surface: 273.136	Volume: 303
Hydrophobic surface: 422.693	Hydrophilic surface: 131.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.