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MMsINC code: MMs00945868

Type: Neutral
Formula: C₂₁H₁₅Cl₂N₄+

SMILES:

ClC=1C=Cc2[nH+]c(-c3c4c([nH]c3)cccc4)c(n2C=1)Nc1ccc(Cl)cc1

InChI:

InChI=1/C21H14Cl2N4/c22-13-5-8-15(9-6-13)25-21-20(26-19-10-7-14(23)12-27(19)21)17-11-24-18-4-2-1-3-16(17)18/h1-12,24-25H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.039 kcal/mol

Physical Properties
Molecular Weight: 394.285 g/mol	logS: -6.77311	SlogP: 6.0204	Reactive groups: 0

Topological Properties
Globularity: 0.129163	Sterimol/B1: 2.51891	Sterimol/B2: 5.60906	Sterimol/B3: 5.77953
Sterimol/B4: 6.25367	Sterimol/L: 16.1775

Surface and Volume Properties
Accessible surface: 628.449	Positive charged surface: 295.027	Negative charged surface: 328.578	Volume: 354.625
Hydrophobic surface: 539.05	Hydrophilic surface: 89.399

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00945869
CHEMDIV-ZINC04733560