MMsINC Database Search


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

MMsINC code: MMs01944501

Type: Neutral
Formula: C₂₀H₂₀N₆

SMILES:

n1c(cc(nc1-n1nc(cc1C)C)-n1nc(cc1C)C)-c1ccccc1

InChI:

InChI=1/C20H20N6/c1-13-10-15(3)25(23-13)19-12-18(17-8-6-5-7-9-17)21-20(22-19)26-16(4)11-14(2)24-26/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.863 kcal/mol

Physical Properties
Molecular Weight: 344.422 g/mol	logS: -5.1573	SlogP: 3.74868	Reactive groups: 0

Topological Properties
Globularity: 0.027416	Sterimol/B1: 2.5143	Sterimol/B2: 4.17586	Sterimol/B3: 6.69546
Sterimol/B4: 8.5613	Sterimol/L: 14.9312

Surface and Volume Properties
Accessible surface: 628.784	Positive charged surface: 369.824	Negative charged surface: 253.498	Volume: 344
Hydrophobic surface: 559.361	Hydrophilic surface: 69.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.