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MMsINC code: MMs02174096

Type: Ionized
Formula: C₁₈H₁₅F₃N₃O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5428 kcal/mol

Physical Properties
Molecular Weight: 378.33 g/mol	logS: -3.63513	SlogP: 1.7378	Reactive groups: 0

Topological Properties
Globularity: 0.0935934	Sterimol/B1: 2.097	Sterimol/B2: 3.30495	Sterimol/B3: 5.18389
Sterimol/B4: 5.66813	Sterimol/L: 15.9108

Surface and Volume Properties
Accessible surface: 543.917	Positive charged surface: 288.374	Negative charged surface: 255.543	Volume: 319.875
Hydrophobic surface: 360.914	Hydrophilic surface: 183.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02174095
MAYBRIDGE-ZINC04390462