MMsINC Database Search


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

MMsINC code: MMs00608522

Type: Neutral
Formula: C₆H₉N₂+

SMILES:

[n+]1(cc(N)ccc1)C

InChI:

InChI=1/C6H9N2/c1-8-4-2-3-6(7)5-8/h2-5H,7H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3281 kcal/mol

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

Topological Properties
Globularity: 0.0242919	Sterimol/B1: 2.10168	Sterimol/B2: 2.51308	Sterimol/B3: 2.71975
Sterimol/B4: 5.11186	Sterimol/L: 9.18033

Surface and Volume Properties
Accessible surface: 291.654	Positive charged surface: 243.349	Negative charged surface: 48.3056	Volume: 117.875
Hydrophobic surface: 172.614	Hydrophilic surface: 119.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.