MMsINC Database Search


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MMsINC code: MMs01373978

Type: Neutral
Formula: C₁₅H₁₄F₃N₃O₄

SMILES:

FC(F)(F)CNC(=O)CN1C(=O)C2(NC1=O)CCOc1c2cccc1

InChI:

InChI=1/C15H14F3N3O4/c16-15(17,18)8-19-11(22)7-21-12(23)14(20-13(21)24)5-6-25-10-4-2-1-3-9(10)14/h1-4H,5-8H2,(H,19,22)(H,20,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6939 kcal/mol

Physical Properties
Molecular Weight: 357.288 g/mol	logS: -3.45894	SlogP: 1.6261	Reactive groups: 0

Topological Properties
Globularity: 0.0601678	Sterimol/B1: 2.55823	Sterimol/B2: 3.28358	Sterimol/B3: 4.62719
Sterimol/B4: 7.4173	Sterimol/L: 16.5904

Surface and Volume Properties
Accessible surface: 547.087	Positive charged surface: 281.732	Negative charged surface: 265.355	Volume: 284.25
Hydrophobic surface: 299.44	Hydrophilic surface: 247.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.