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MMsINC code: MMs02290812

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₃

SMILES:

FC(F)(F)c1cc2nc(NCc3ccc(OC)cc3)c(nc2cc1)C(O)=O

InChI:

InChI=1/C18H14F3N3O3/c1-27-12-5-2-10(3-6-12)9-22-16-15(17(25)26)23-13-7-4-11(18(19,20)21)8-14(13)24-16/h2-8H,9H2,1H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.53 kcal/mol

Physical Properties
Molecular Weight: 377.322 g/mol	logS: -3.78895	SlogP: 4.5454	Reactive groups: 0

Topological Properties
Globularity: 0.0418834	Sterimol/B1: 2.47508	Sterimol/B2: 4.09991	Sterimol/B3: 4.79102
Sterimol/B4: 7.02176	Sterimol/L: 18.8727

Surface and Volume Properties
Accessible surface: 611.616	Positive charged surface: 336.979	Negative charged surface: 274.637	Volume: 312
Hydrophobic surface: 352.956	Hydrophilic surface: 258.66

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02290813
NCID-ZINC01651374