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MMsINC code: MMs00053167

Type: Ionized
Formula: C₁₅H₁₅Cl₂F₃N₃+

SMILES:

Clc1cc(cnc1NCC[NH2+]Cc1ccc(Cl)cc1)C(F)(F)F

InChI:

InChI=1/C15H14Cl2F3N3/c16-12-3-1-10(2-4-12)8-21-5-6-22-14-13(17)7-11(9-23-14)15(18,19)20/h1-4,7,9,21H,5-6,8H2,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9893 kcal/mol

Physical Properties
Molecular Weight: 365.206 g/mol	logS: -4.27004	SlogP: 4.1606	Reactive groups: 0

Topological Properties
Globularity: 0.040771	Sterimol/B1: 2.4453	Sterimol/B2: 4.41507	Sterimol/B3: 4.8645
Sterimol/B4: 5.17841	Sterimol/L: 19.2259

Surface and Volume Properties
Accessible surface: 597.691	Positive charged surface: 279.127	Negative charged surface: 318.564	Volume: 302.875
Hydrophobic surface: 434.73	Hydrophilic surface: 162.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00053165
APOLLO-ZINC02555693