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MMsINC code: MMs02174095

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₃

SMILES:

FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C18H16F3N3O3/c19-18(20,21)14-6-3-7-22-15(14)23-8-10-24(11-9-23)16(25)12-4-1-2-5-13(12)17(26)27/h1-7H,8-11H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.156 kcal/mol

Physical Properties
Molecular Weight: 379.338 g/mol	logS: -3.37468	SlogP: 3.0725	Reactive groups: 0

Topological Properties
Globularity: 0.12312	Sterimol/B1: 2.45518	Sterimol/B2: 2.63491	Sterimol/B3: 5.57165
Sterimol/B4: 7.08463	Sterimol/L: 15.1567

Surface and Volume Properties
Accessible surface: 565.613	Positive charged surface: 334.61	Negative charged surface: 231.003	Volume: 318.625
Hydrophobic surface: 366.697	Hydrophilic surface: 198.916

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

MMs02174096
MAYBRIDGE-ZINC04390462