MMsINC Database Search


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MMsINC code: MMs02512564

Type: Neutral
Formula: C₁₆H₁₅F₃N₄O₂

SMILES:

FC(F)(F)C(=O)\N=C\1/NCCC(=O)N/1CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H15F3N4O2/c17-16(18,19)14(25)22-15-20-7-5-13(24)23(15)8-6-10-9-21-12-4-2-1-3-11(10)12/h1-4,9,21H,5-8H2,(H,20,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8805 kcal/mol

Physical Properties
Molecular Weight: 352.316 g/mol	logS: -3.60075	SlogP: 2.39707	Reactive groups: 0

Topological Properties
Globularity: 0.0359616	Sterimol/B1: 3.03799	Sterimol/B2: 3.1542	Sterimol/B3: 3.71195
Sterimol/B4: 7.1454	Sterimol/L: 14.6693

Surface and Volume Properties
Accessible surface: 553.561	Positive charged surface: 293.269	Negative charged surface: 255.573	Volume: 298.75
Hydrophobic surface: 312.978	Hydrophilic surface: 240.583

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.