MMsINC Database Search


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MMsINC code: MMs00125218

Type: Neutral
Formula: C₉H₉N₂+

SMILES:

[n+]12c(nccc1)cccc2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0669 kcal/mol

Physical Properties
Molecular Weight: 145.185 g/mol	logS: -2.19493	SlogP: 1.12872	Reactive groups: 0

Topological Properties
Globularity: 0.019726	Sterimol/B1: 2.04575	Sterimol/B2: 2.10219	Sterimol/B3: 2.50744
Sterimol/B4: 6.63239	Sterimol/L: 9.92467

Surface and Volume Properties
Accessible surface: 326.598	Positive charged surface: 218.286	Negative charged surface: 108.312	Volume: 148.875
Hydrophobic surface: 284.198	Hydrophilic surface: 42.4

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

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Ions/Tautomers related molecules: no related molecules available.