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MMsINC code: MMs00941728

Type: Neutral
Formula: C₁₇H₁₅ClF₂N₃+

SMILES:

Clc1ccc(cc1)-c1n(C)c([nH+]c1)NCc1ccc(F)cc1F

InChI:

InChI=1/C17H14ClF2N3/c1-23-16(11-2-5-13(18)6-3-11)10-22-17(23)21-9-12-4-7-14(19)8-15(12)20/h2-8,10H,9H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2462 kcal/mol

Physical Properties
Molecular Weight: 334.777 g/mol	logS: -5.74425	SlogP: 4.6755	Reactive groups: 0

Topological Properties
Globularity: 0.0626984	Sterimol/B1: 2.31144	Sterimol/B2: 3.01448	Sterimol/B3: 4.46536
Sterimol/B4: 5.54869	Sterimol/L: 18.8195

Surface and Volume Properties
Accessible surface: 570.748	Positive charged surface: 321.538	Negative charged surface: 249.21	Volume: 297
Hydrophobic surface: 489.111	Hydrophilic surface: 81.637

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

MMs00941729
CHEMDIV-ZINC04678460