MMsINC Database Search


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MMsINC code: MMs01224574

Type: Neutral
Formula: C₇H₁₁N₂+

SMILES:

[n+]1(ccccc1N)CC

InChI:

InChI=1/C7H10N2/c1-2-9-6-4-3-5-7(9)8/h3-6,8H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1825 kcal/mol

Physical Properties
Molecular Weight: 123.179 g/mol	logS: -0.35571	SlogP: 0.8426	Reactive groups: 0

Topological Properties
Globularity: 0.10767	Sterimol/B1: 2.0929	Sterimol/B2: 3.4089	Sterimol/B3: 3.40934
Sterimol/B4: 4.64971	Sterimol/L: 9.98188

Surface and Volume Properties
Accessible surface: 314.972	Positive charged surface: 225.007	Negative charged surface: 89.9645	Volume: 134.625
Hydrophobic surface: 215.004	Hydrophilic surface: 99.968

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.