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MMsINC code: MMs01754718

Type: Neutral
Formula: C₂₂H₁₇N₄+

SMILES:

[nH+]1c2c([nH]c1-c1ccccc1\N=C\c1c3c([nH]c1)cccc3)cccc2

InChI:

InChI=1/C22H16N4/c1-3-9-18-16(7-1)15(13-23-18)14-24-19-10-4-2-8-17(19)22-25-20-11-5-6-12-21(20)26-22/h1-14,23H,(H,25,26)/p+1/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7411 kcal/mol

Physical Properties
Molecular Weight: 337.406 g/mol	logS: -6.68049	SlogP: 4.8809	Reactive groups: 0

Topological Properties
Globularity: 0.126678	Sterimol/B1: 2.47187	Sterimol/B2: 5.508	Sterimol/B3: 6.2484
Sterimol/B4: 7.57981	Sterimol/L: 14.5178

Surface and Volume Properties
Accessible surface: 576.128	Positive charged surface: 343.506	Negative charged surface: 229.27	Volume: 335
Hydrophobic surface: 471.74	Hydrophilic surface: 104.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: 0

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Ions/Tautomers related molecules

MMs01754719
IBS-ZINC00553130