MMsINC Database Search


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MMsINC code: MMs01222278

Type: Neutral
Formula: C₆H₉N₂+

SMILES:

[n+]1(ccccc1N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6221 kcal/mol

Physical Properties
Molecular Weight: 109.152 g/mol	logS: -0.0285	SlogP: 0.4525	Reactive groups: 0

Topological Properties
Globularity: 0.0293883	Sterimol/B1: 2.10076	Sterimol/B2: 2.51319	Sterimol/B3: 2.97052
Sterimol/B4: 4.92447	Sterimol/L: 8.61393

Surface and Volume Properties
Accessible surface: 287.303	Positive charged surface: 219.835	Negative charged surface: 67.4684	Volume: 115.75
Hydrophobic surface: 185.539	Hydrophilic surface: 101.764

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

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Ions/Tautomers related molecules: no related molecules available.