MMsINC Database Search


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MMsINC code: MMs00769406

Type: Neutral
Formula: C₁₀H₁₁N₂+

SMILES:

[n+]12c(ncc(C)c1C)cccc2

InChI:

InChI=1/C10H11N2/c1-8-7-11-10-5-3-4-6-12(10)9(8)2/h3-7H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3684 kcal/mol

Physical Properties
Molecular Weight: 159.212 g/mol	logS: -2.3554	SlogP: 1.43714	Reactive groups: 0

Topological Properties
Globularity: 0.0244848	Sterimol/B1: 2.10259	Sterimol/B2: 2.51224	Sterimol/B3: 3.89648
Sterimol/B4: 4.30796	Sterimol/L: 10.9412

Surface and Volume Properties
Accessible surface: 350.061	Positive charged surface: 235.454	Negative charged surface: 114.607	Volume: 166.875
Hydrophobic surface: 304.76	Hydrophilic surface: 45.301

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.