MMsINC Database Search


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MMsINC code: MMs02918861

Type: Neutral
Formula: C₁₄H₁₄F₃N₃O

SMILES:

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

InChI:

InChI=1/C14H14F3N3O/c1-9(10-6-4-3-5-7-10)18-13(21)11-8-12(14(15,16)17)19-20(11)2/h3-9H,1-2H3,(H,18,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6828 kcal/mol

Physical Properties
Molecular Weight: 297.28 g/mol	logS: -3.31856	SlogP: 3.6961	Reactive groups: 0

Topological Properties
Globularity: 0.0735654	Sterimol/B1: 2.19557	Sterimol/B2: 2.60153	Sterimol/B3: 4.8133
Sterimol/B4: 6.55275	Sterimol/L: 14.3716

Surface and Volume Properties
Accessible surface: 519.034	Positive charged surface: 258.378	Negative charged surface: 260.656	Volume: 260.375
Hydrophobic surface: 338.25	Hydrophilic surface: 180.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.