MMsINC Database Search


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

MMsINC code: MMs00045744

Type: Neutral
Formula: C₆H₉N₂+

SMILES:

[n+]1(ccc(N)cc1)C

InChI:

InChI=1/C6H8N2/c1-8-4-2-6(7)3-5-8/h2-5,7H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.01 kcal/mol

Physical Properties
Molecular Weight: 109.152 g/mol	logS: 0.28276	SlogP: 0.4525	Reactive groups: 0

Topological Properties
Globularity: 0.0202467	Sterimol/B1: 2.102	Sterimol/B2: 2.51322	Sterimol/B3: 3.62997
Sterimol/B4: 3.63029	Sterimol/L: 9.50562

Surface and Volume Properties
Accessible surface: 294.454	Positive charged surface: 246.84	Negative charged surface: 47.6139	Volume: 117.25
Hydrophobic surface: 172.161	Hydrophilic surface: 122.293

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.