MMsINC Database Search


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

MMsINC code: MMs00599795

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

N\1c2c(CC/C/1=N/c1ccc(cc1)C)cccc2

InChI:

InChI=1/C16H16N2/c1-12-6-9-14(10-7-12)17-16-11-8-13-4-2-3-5-15(13)18-16/h2-7,9-10H,8,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7762 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -4.04531	SlogP: 4.08329	Reactive groups: 0

Topological Properties
Globularity: 0.0594713	Sterimol/B1: 2.88487	Sterimol/B2: 3.21292	Sterimol/B3: 3.75444
Sterimol/B4: 6.1138	Sterimol/L: 13.9889

Surface and Volume Properties
Accessible surface: 476.934	Positive charged surface: 297.939	Negative charged surface: 178.995	Volume: 247.75
Hydrophobic surface: 449.74	Hydrophilic surface: 27.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.