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MMsINC code: MMs01763034

Type: Neutral
Formula: C₁₇H₁₉ClF₃N₄+

SMILES:

Clc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)N1CC[NH+](CC1)CC

InChI:

InChI=1/C17H18ClF3N4/c1-2-24-7-9-25(10-8-24)16-22-14(11-15(23-16)17(19,20)21)12-3-5-13(18)6-4-12/h3-6,11H,2,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5068 kcal/mol

Physical Properties
Molecular Weight: 371.814 g/mol	logS: -5.50538	SlogP: 2.8521	Reactive groups: 0

Topological Properties
Globularity: 0.0368392	Sterimol/B1: 2.94701	Sterimol/B2: 3.3232	Sterimol/B3: 4.41465
Sterimol/B4: 8.22996	Sterimol/L: 16.6971

Surface and Volume Properties
Accessible surface: 611.238	Positive charged surface: 339.106	Negative charged surface: 268.52	Volume: 324.125
Hydrophobic surface: 423.73	Hydrophilic surface: 187.508

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01763035
IBS-ZINC01240136