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MMsINC code: MMs01663822

Type: Ionized
Formula: C₁₇H₁₈F₃N₄O+

SMILES:

Fc1c(F)c(F)ccc1NC(=O)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H17F3N4O/c18-12-4-5-13(17(20)16(12)19)22-15(25)11-23-7-9-24(10-8-23)14-3-1-2-6-21-14/h1-6H,7-11H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0219 kcal/mol

Physical Properties
Molecular Weight: 351.352 g/mol	logS: -3.26912	SlogP: 0.8425	Reactive groups: 0

Topological Properties
Globularity: 0.048197	Sterimol/B1: 2.46153	Sterimol/B2: 2.55771	Sterimol/B3: 4.74029
Sterimol/B4: 5.24642	Sterimol/L: 19.4366

Surface and Volume Properties
Accessible surface: 583.949	Positive charged surface: 378.539	Negative charged surface: 205.41	Volume: 311.875
Hydrophobic surface: 502.746	Hydrophilic surface: 81.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01663821
ENAMINE-ZINC06476947