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MMsINC code: MMs01834401

Type: Tautomer
Formula: C₂₃H₁₅Cl₂N₃

SMILES:

Clc1c(cccc1Cl)-c1nc([nH]c1-c1ccccc1)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H15Cl2N3/c24-18-11-6-10-16(20(18)25)22-21(14-7-2-1-3-8-14)27-23(28-22)17-13-26-19-12-5-4-9-15(17)19/h1-13,26H,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3811 kcal/mol

Physical Properties
Molecular Weight: 404.3 g/mol	logS: -9.2236	SlogP: 7.1988	Reactive groups: 0

Topological Properties
Globularity: 0.0423064	Sterimol/B1: 2.94692	Sterimol/B2: 3.47442	Sterimol/B3: 3.63803
Sterimol/B4: 9.69081	Sterimol/L: 16.163

Surface and Volume Properties
Accessible surface: 622.943	Positive charged surface: 296.101	Negative charged surface: 321.719	Volume: 367.625
Hydrophobic surface: 555.332	Hydrophilic surface: 67.611

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs01834400
IBS-ZINC02330860