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MMsINC code: MMs01949587

Type: Neutral
Formula: C₂₂H₁₇Cl₂N₄+

SMILES:

Clc1cccc(Nc2n3C=C(Cl)C=Cc3[nH+]c2-c2c3c([nH]c2)cccc3)c1C

InChI:

InChI=1/C22H16Cl2N4/c1-13-17(24)6-4-8-18(13)26-22-21(27-20-10-9-14(23)12-28(20)22)16-11-25-19-7-3-2-5-15(16)19/h2-12,25-26H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0067 kcal/mol

Physical Properties
Molecular Weight: 408.312 g/mol	logS: -6.93358	SlogP: 6.32882	Reactive groups: 0

Topological Properties
Globularity: 0.0978073	Sterimol/B1: 2.26115	Sterimol/B2: 2.8233	Sterimol/B3: 5.843
Sterimol/B4: 9.56106	Sterimol/L: 16.1879

Surface and Volume Properties
Accessible surface: 642.496	Positive charged surface: 318.197	Negative charged surface: 319.992	Volume: 373.5
Hydrophobic surface: 557.287	Hydrophilic surface: 85.209

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

MMs01949588
IBS-ZINC05454121