MMsINC Database Search


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MMsINC code: MMs03176174

Type: Neutral
Formula: C₁₁H₁₂N₂+2

SMILES:

[n+]1(ccccc1)-c1cc[n+](cc1)C

InChI:

InChI=1/C11H12N2/c1-12-9-5-11(6-10-12)13-7-3-2-4-8-13/h2-10H,1H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0506 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -0.4317	SlogP: 1.147	Reactive groups: 0

Topological Properties
Globularity: 0.0269744	Sterimol/B1: 2.46729	Sterimol/B2: 2.46954	Sterimol/B3: 3.52618
Sterimol/B4: 3.52622	Sterimol/L: 12.851

Surface and Volume Properties
Accessible surface: 389.109	Positive charged surface: 302.94	Negative charged surface: 86.1689	Volume: 183.75
Hydrophobic surface: 296.661	Hydrophilic surface: 92.448

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.