MMsINC Database Search


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MMsINC code: MMs02213224

Type: Neutral
Formula: C₁₂H₁₂N₂+2

SMILES:

[n+]12c(-c3[n+](CC1)cccc3)cccc2

InChI:

InChI=1/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5143 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -1.12066	SlogP: 1.475	Reactive groups: 0

Topological Properties
Globularity: 0.0344085	Sterimol/B1: 2.42884	Sterimol/B2: 2.76092	Sterimol/B3: 3.13926
Sterimol/B4: 5.90878	Sterimol/L: 12.0559

Surface and Volume Properties
Accessible surface: 379.515	Positive charged surface: 272.814	Negative charged surface: 106.702	Volume: 190
Hydrophobic surface: 319.811	Hydrophilic surface: 59.704

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.