MMsINC Database Search


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

MMsINC code: MMs03340205

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1nn(c2c1cccc2)CN1N=C(CC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19N5/c1-3-9-17(10-4-1)20-15-22(18-11-5-2-6-12-18)26(24-20)16-27-21-14-8-7-13-19(21)23-25-27/h1-14,22H,15-16H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.688 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -4.52172	SlogP: 4.602	Reactive groups: 0

Topological Properties
Globularity: 0.160672	Sterimol/B1: 2.32348	Sterimol/B2: 3.35569	Sterimol/B3: 5.91508
Sterimol/B4: 9.55806	Sterimol/L: 14.1396

Surface and Volume Properties
Accessible surface: 595.434	Positive charged surface: 339.784	Negative charged surface: 255.65	Volume: 350.625
Hydrophobic surface: 540.597	Hydrophilic surface: 54.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.