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MMsINC code: MMs01207444

Type: Neutral
Formula: C₁₄H₁₄F₃N₃O

SMILES:

FC(F)(F)Cn1ncc(C(=O)NCC)c1-c1ccccc1

InChI:

InChI=1/C14H14F3N3O/c1-2-18-13(21)11-8-19-20(9-14(15,16)17)12(11)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8142 kcal/mol

Physical Properties
Molecular Weight: 297.28 g/mol	logS: -3.66644	SlogP: 3.5484	Reactive groups: 0

Topological Properties
Globularity: 0.0773262	Sterimol/B1: 3.22485	Sterimol/B2: 3.27875	Sterimol/B3: 4.70666
Sterimol/B4: 5.73735	Sterimol/L: 13.9844

Surface and Volume Properties
Accessible surface: 499.371	Positive charged surface: 285.854	Negative charged surface: 213.517	Volume: 258.125
Hydrophobic surface: 335.777	Hydrophilic surface: 163.594

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.