MMsINC Database Search


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MMsINC code: MMs00603897

Type: Neutral
Formula: C₁₅H₁₃N₂+

SMILES:

[n+]12c(nc(cc1-c1ccccc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8731 kcal/mol

Physical Properties
Molecular Weight: 221.283 g/mol	logS: -4.59011	SlogP: 2.79572	Reactive groups: 0

Topological Properties
Globularity: 0.0506525	Sterimol/B1: 2.28249	Sterimol/B2: 2.55213	Sterimol/B3: 3.03736
Sterimol/B4: 8.44225	Sterimol/L: 12.2149

Surface and Volume Properties
Accessible surface: 436.521	Positive charged surface: 258.788	Negative charged surface: 175.419	Volume: 226.125
Hydrophobic surface: 402.585	Hydrophilic surface: 33.936

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.