MMsINC Database Search


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MMsINC code: MMs03217015

Type: Neutral
Formula: C₁₃H₁₃N₂+

SMILES:

[n+]1(cc2n(c3c(c2cc1)cccc3)C)C

InChI:

InChI=1/C13H13N2/c1-14-8-7-11-10-5-3-4-6-12(10)15(2)13(11)9-14/h3-9H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4758 kcal/mol

Physical Properties
Molecular Weight: 197.261 g/mol	logS: -2.02695	SlogP: 2.8744	Reactive groups: 0

Topological Properties
Globularity: 0.0138987	Sterimol/B1: 1.969	Sterimol/B2: 2.10689	Sterimol/B3: 2.51298
Sterimol/B4: 7.1582	Sterimol/L: 12.7999

Surface and Volume Properties
Accessible surface: 408.301	Positive charged surface: 296.606	Negative charged surface: 100.3	Volume: 206.5
Hydrophobic surface: 353.396	Hydrophilic surface: 54.905

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.