MMsINC Database Search


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MMsINC code: MMs00573401

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₃

SMILES:

FC(F)(F)c1ccc(cc1)-c1nc(on1)C(=O)NCC(O)c1ccccc1

InChI:

InChI=1/C18H14F3N3O3/c19-18(20,21)13-8-6-12(7-9-13)15-23-17(27-24-15)16(26)22-10-14(25)11-4-2-1-3-5-11/h1-9,14,25H,10H2,(H,22,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.275 kcal/mol

Physical Properties
Molecular Weight: 377.322 g/mol	logS: -5.95177	SlogP: 3.6258	Reactive groups: 0

Topological Properties
Globularity: 0.0258752	Sterimol/B1: 3.06005	Sterimol/B2: 3.53397	Sterimol/B3: 3.78016
Sterimol/B4: 4.5239	Sterimol/L: 21.148

Surface and Volume Properties
Accessible surface: 623.246	Positive charged surface: 273.198	Negative charged surface: 350.047	Volume: 312.625
Hydrophobic surface: 369.345	Hydrophilic surface: 253.901

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.