MMsINC Database Search


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MMsINC code: MMs02900684

Type: Neutral
Formula: C₈H₁₀N+

SMILES:

[n+]1(ccccc1C=C)C

InChI:

InChI=1/C8H10N/c1-3-8-6-4-5-7-9(8)2/h3-7H,1H2,2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0251 kcal/mol

Physical Properties
Molecular Weight: 120.175 g/mol	logS: -0.61907	SlogP: 1.5133	Reactive groups: 0

Topological Properties
Globularity: 0.0244108	Sterimol/B1: 2.06616	Sterimol/B2: 2.13676	Sterimol/B3: 2.50639
Sterimol/B4: 6.55807	Sterimol/L: 10.0716

Surface and Volume Properties
Accessible surface: 308.579	Positive charged surface: 205.794	Negative charged surface: 102.785	Volume: 136.625
Hydrophobic surface: 227.632	Hydrophilic surface: 80.947

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.