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MMsINC code: MMs00827540

Type: Neutral
Formula: C₂₀H₁₇N₄S+

SMILES:

s1cccc1\C=N\N=C(\Cc1ccccc1)/c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C20H16N4S/c1-2-7-15(8-3-1)13-19(24-21-14-16-9-6-12-25-16)20-22-17-10-4-5-11-18(17)23-20/h1-12,14H,13H2,(H,22,23)/p+1/b21-14+,24-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2411 kcal/mol

Physical Properties
Molecular Weight: 345.45 g/mol	logS: -5.65487	SlogP: 4.10937	Reactive groups: 0

Topological Properties
Globularity: 0.0642569	Sterimol/B1: 2.31423	Sterimol/B2: 3.0488	Sterimol/B3: 4.89445
Sterimol/B4: 9.77399	Sterimol/L: 17.69

Surface and Volume Properties
Accessible surface: 625.685	Positive charged surface: 354.579	Negative charged surface: 271.106	Volume: 338.5
Hydrophobic surface: 545.972	Hydrophilic surface: 79.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules

MMs00827541
CHEMBRIDGE-ZINC05018679