MMsINC Database Search


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

MMsINC code: MMs02613516

Type: Neutral
Formula: C₂₁H₁₆N₄

SMILES:

n1c(cc(nc1-c1ccccc1)Nc1ccccc1)-c1ncccc1

InChI:

InChI=1/C21H16N4/c1-3-9-16(10-4-1)21-24-19(18-13-7-8-14-22-18)15-20(25-21)23-17-11-5-2-6-12-17/h1-15H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9353 kcal/mol

Physical Properties
Molecular Weight: 324.387 g/mol	logS: -6.01082	SlogP: 4.9492	Reactive groups: 0

Topological Properties
Globularity: 0.0161081	Sterimol/B1: 2.48783	Sterimol/B2: 2.50521	Sterimol/B3: 3.16056
Sterimol/B4: 10.158	Sterimol/L: 16.4798

Surface and Volume Properties
Accessible surface: 582.4	Positive charged surface: 333.51	Negative charged surface: 243.483	Volume: 321.625
Hydrophobic surface: 519.096	Hydrophilic surface: 63.304

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.