MMsINC Database Search


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MMsINC code: MMs00053310

Type: Neutral
Formula: C₁₅H₁₃N₂+

SMILES:

[n+]12c(nc(cc1)-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C15H13N2/c1-12-5-7-13(8-6-12)14-9-11-17-10-3-2-4-15(17)16-14/h2-11H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3048 kcal/mol

Physical Properties
Molecular Weight: 221.283 g/mol	logS: -4.75064	SlogP: 2.79572	Reactive groups: 0

Topological Properties
Globularity: 0.003875	Sterimol/B1: 2.10294	Sterimol/B2: 2.51221	Sterimol/B3: 3.7562
Sterimol/B4: 4.64723	Sterimol/L: 15.0838

Surface and Volume Properties
Accessible surface: 452.348	Positive charged surface: 275.449	Negative charged surface: 171.589	Volume: 229
Hydrophobic surface: 395.023	Hydrophilic surface: 57.325

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.