MMsINC Database Search


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MMsINC code: MMs02679527

Type: Neutral
Formula: C₁₅H₁₂F₃N₃O₂

SMILES:

FC(F)(F)C(=O)Nc1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C15H12F3N3O2/c16-15(17,18)14(23)21-12-5-3-11(4-6-12)13(22)20-9-10-2-1-7-19-8-10/h1-8H,9H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6251 kcal/mol

Physical Properties
Molecular Weight: 323.274 g/mol	logS: -3.32585	SlogP: 3.1987	Reactive groups: 0

Topological Properties
Globularity: 0.0375246	Sterimol/B1: 2.5606	Sterimol/B2: 2.59629	Sterimol/B3: 4.66334
Sterimol/B4: 5.74769	Sterimol/L: 17.5694

Surface and Volume Properties
Accessible surface: 541.765	Positive charged surface: 276.019	Negative charged surface: 265.746	Volume: 271
Hydrophobic surface: 320.687	Hydrophilic surface: 221.078

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.