MMsINC Database Search


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MMsINC code: MMs01974422

Type: Neutral
Formula: C₈H₁₁N₂+

SMILES:

[n+]1(ccccc1N)CC=C

InChI:

InChI=1/C8H10N2/c1-2-6-10-7-4-3-5-8(10)9/h2-5,7,9H,1,6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3889 kcal/mol

Physical Properties
Molecular Weight: 135.19 g/mol	logS: -0.52473	SlogP: 1.0087	Reactive groups: 0

Topological Properties
Globularity: 0.107866	Sterimol/B1: 2.37086	Sterimol/B2: 3.47798	Sterimol/B3: 3.64191
Sterimol/B4: 4.76118	Sterimol/L: 10.5027

Surface and Volume Properties
Accessible surface: 332.446	Positive charged surface: 221.846	Negative charged surface: 110.6	Volume: 147.25
Hydrophobic surface: 208.832	Hydrophilic surface: 123.614

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.