MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01748709

Type: Tautomer
Formula: C₂₂H₁₆N₄

SMILES:

n1c2c(nc(c1-c1ccccc1)-c1nc3c(n1C)cccc3)cccc2

InChI:

InChI=1/C22H16N4/c1-26-19-14-8-7-13-18(19)25-22(26)21-20(15-9-3-2-4-10-15)23-16-11-5-6-12-17(16)24-21/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.398 kcal/mol

Physical Properties
Molecular Weight: 336.398 g/mol	logS: -6.04743	SlogP: 5.2097	Reactive groups: 0

Topological Properties
Globularity: 0.034525	Sterimol/B1: 2.23555	Sterimol/B2: 3.06111	Sterimol/B3: 3.22853
Sterimol/B4: 9.65582	Sterimol/L: 15.8767

Surface and Volume Properties
Accessible surface: 571.331	Positive charged surface: 342.589	Negative charged surface: 226.614	Volume: 330.5
Hydrophobic surface: 528.265	Hydrophilic surface: 43.066

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01748708
IBS-ZINC00533715