MMsINC Database Search


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

MMsINC code: MMs01243242

Type: Neutral
Formula: C₉H₉N₂+

SMILES:

[n+]1(N)c2c(cccc2)ccc1

InChI:

InChI=1/C9H9N2/c10-11-7-3-5-8-4-1-2-6-9(8)11/h1-7H,10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3239 kcal/mol

Physical Properties
Molecular Weight: 145.185 g/mol	logS: -1.92896	SlogP: 0.8411	Reactive groups: 0

Topological Properties
Globularity: 2.02001e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09849	Sterimol/B3: 4.23741
Sterimol/B4: 4.29508	Sterimol/L: 9.99626

Surface and Volume Properties
Accessible surface: 327.018	Positive charged surface: 197.081	Negative charged surface: 124.402	Volume: 150.5
Hydrophobic surface: 244.3	Hydrophilic surface: 82.718

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.