MMsINC Database Search


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MMsINC code: MMs02656739

Type: Neutral
Formula: C₁₃H₁₁N₂+

SMILES:

[n+]1(c2c(c3ncccc3c1)cccc2)C

InChI:

InChI=1/C13H11N2/c1-15-9-10-5-4-8-14-13(10)11-6-2-3-7-12(11)15/h2-9H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7492 kcal/mol

Physical Properties
Molecular Weight: 195.245 g/mol	logS: -2.43158	SlogP: 2.5717	Reactive groups: 0

Topological Properties
Globularity: 0.00958688	Sterimol/B1: 2.1041	Sterimol/B2: 2.33534	Sterimol/B3: 2.51295
Sterimol/B4: 7.44893	Sterimol/L: 11.9531

Surface and Volume Properties
Accessible surface: 393.534	Positive charged surface: 268.975	Negative charged surface: 113.657	Volume: 199.75
Hydrophobic surface: 334.606	Hydrophilic surface: 58.928

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.