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MMsINC code: MMs01754719

Type: Tautomer
Formula: C₂₂H₁₆N₄

SMILES:

[nH]1c2c(nc1-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)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.274 kcal/mol

Physical Properties
Molecular Weight: 336.398 g/mol	logS: -6.70488	SlogP: 5.4618	Reactive groups: 0

Topological Properties
Globularity: 0.0961951	Sterimol/B1: 2.29006	Sterimol/B2: 5.63176	Sterimol/B3: 5.63411
Sterimol/B4: 8.08909	Sterimol/L: 13.4564

Surface and Volume Properties
Accessible surface: 586.138	Positive charged surface: 333.436	Negative charged surface: 249.158	Volume: 331.875
Hydrophobic surface: 503.527	Hydrophilic surface: 82.611

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01754718
IBS-ZINC00553130