MMsINC Database Search


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

MMsINC code: MMs02656858

Type: Neutral
Formula: C₉H₉N₂+

SMILES:

[n+]1(c2c(nccc2)ccc1)C

InChI:

InChI=1/C9H9N2/c1-11-7-3-4-8-9(11)5-2-6-10-8/h2-7H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1118 kcal/mol

Physical Properties
Molecular Weight: 145.185 g/mol	logS: -0.5537	SlogP: 1.4185	Reactive groups: 0

Topological Properties
Globularity: 0.0194519	Sterimol/B1: 2.06978	Sterimol/B2: 2.10156	Sterimol/B3: 2.51311
Sterimol/B4: 6.62628	Sterimol/L: 9.89135

Surface and Volume Properties
Accessible surface: 326.949	Positive charged surface: 245.725	Negative charged surface: 81.2235	Volume: 149.5
Hydrophobic surface: 259.285	Hydrophilic surface: 67.664

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.