MMsINC Database Search


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MMsINC code: MMs02336449

Type: Neutral
Formula: C₁₆H₁₄N₃+

SMILES:

[n+]1(cc(ccc1)C#N)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H14N3/c17-10-13-4-3-8-19(12-13)9-7-14-11-18-16-6-2-1-5-15(14)16/h1-6,8,11-12,18H,7,9H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9087 kcal/mol

Physical Properties
Molecular Weight: 248.309 g/mol	logS: -2.46656	SlogP: 2.83615	Reactive groups: 0

Topological Properties
Globularity: 0.0212087	Sterimol/B1: 2.55843	Sterimol/B2: 2.76218	Sterimol/B3: 2.78604
Sterimol/B4: 6.46724	Sterimol/L: 15.6315

Surface and Volume Properties
Accessible surface: 497.163	Positive charged surface: 300.726	Negative charged surface: 191.717	Volume: 254.375
Hydrophobic surface: 339.475	Hydrophilic surface: 157.688

Pharmacophoric Properties
Hydrogen bond donors: 1	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.