MMsINC Database Search


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

MMsINC code: MMs03204947

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1c(Cc2ccccc2)c(-c2ccccc2)c(nc1N)N

InChI:

InChI=1/C17H16N4/c18-16-15(13-9-5-2-6-10-13)14(20-17(19)21-16)11-12-7-3-1-4-8-12/h1-10H,11H2,(H4,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7568 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -5.02473	SlogP: 2.89877	Reactive groups: 0

Topological Properties
Globularity: 0.229175	Sterimol/B1: 2.22104	Sterimol/B2: 2.51603	Sterimol/B3: 4.79858
Sterimol/B4: 9.25105	Sterimol/L: 12.1176

Surface and Volume Properties
Accessible surface: 501.141	Positive charged surface: 330.806	Negative charged surface: 169.508	Volume: 276.375
Hydrophobic surface: 341.449	Hydrophilic surface: 159.692

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.