MMsINC Database Search


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MMsINC code: MMs01620172

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₃

SMILES:

FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1cccnc1)c1ccccc1

InChI:

InChI=1/C17H14F3N3O3/c18-17(19,20)16(26)12(14(24)11-7-4-8-21-9-11)13(22-15(25)23-16)10-5-2-1-3-6-10/h1-9,12-13,26H,(H2,22,23,25)/t12-,13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1779 kcal/mol

Physical Properties
Molecular Weight: 365.311 g/mol	logS: -3.05507	SlogP: 2.7009	Reactive groups: 0

Topological Properties
Globularity: 0.357744	Sterimol/B1: 3.44664	Sterimol/B2: 3.71612	Sterimol/B3: 4.90284
Sterimol/B4: 7.87078	Sterimol/L: 11.2425

Surface and Volume Properties
Accessible surface: 519.426	Positive charged surface: 273.363	Negative charged surface: 246.063	Volume: 298.75
Hydrophobic surface: 304.237	Hydrophilic surface: 215.189

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.