MMsINC Database Search


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MMsINC code: MMs02341248

Type: Neutral
Formula: C₁₆H₁₃N₂+

SMILES:

[n+]1(cccc(-c2c3c([nH]c2)cccc3)c1C#C)C

InChI:

InChI=1/C16H13N2/c1-3-16-13(8-6-10-18(16)2)14-11-17-15-9-5-4-7-12(14)15/h1,4-11,17H,2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3331 kcal/mol

Physical Properties
Molecular Weight: 233.294 g/mol	logS: -3.75777	SlogP: 2.99991	Reactive groups: 0

Topological Properties
Globularity: 0.143668	Sterimol/B1: 2.86728	Sterimol/B2: 3.28293	Sterimol/B3: 3.94851
Sterimol/B4: 5.8579	Sterimol/L: 12.6804

Surface and Volume Properties
Accessible surface: 460.25	Positive charged surface: 293.624	Negative charged surface: 163.757	Volume: 243.375
Hydrophobic surface: 371.187	Hydrophilic surface: 89.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.