MMsINC Database Search


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MMsINC code: MMs02918860

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7505 kcal/mol

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

Topological Properties
Globularity: 0.0816472	Sterimol/B1: 2.24893	Sterimol/B2: 2.58219	Sterimol/B3: 4.95288
Sterimol/B4: 6.88652	Sterimol/L: 13.9847

Surface and Volume Properties
Accessible surface: 516.276	Positive charged surface: 257.065	Negative charged surface: 259.21	Volume: 258.5
Hydrophobic surface: 339.527	Hydrophilic surface: 176.749

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.