MMsINC Database Search


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MMsINC code: MMs00062539

Type: Neutral
Formula: C₁₁H₁₂N₂+2

SMILES:

[n+]1(ccccc1)C[n+]1ccccc1

InChI:

InChI=1/C11H12N2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.617 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -0.10768	SlogP: 1.0338	Reactive groups: 0

Topological Properties
Globularity: 0.15407	Sterimol/B1: 2.11195	Sterimol/B2: 3.62283	Sterimol/B3: 3.6234
Sterimol/B4: 4.53832	Sterimol/L: 11.5864

Surface and Volume Properties
Accessible surface: 381.681	Positive charged surface: 263.723	Negative charged surface: 117.958	Volume: 181.875
Hydrophobic surface: 323.455	Hydrophilic surface: 58.226

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.