MMsINC Database Search


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MMsINC code: MMs00504384

Type: Neutral
Formula: C₁₅H₁₄N₃+

SMILES:

[n+]1(ccccc1)Cc1nc2c(nc1C)cccc2

InChI:

InChI=1/C15H14N3/c1-12-15(11-18-9-5-2-6-10-18)17-14-8-4-3-7-13(14)16-12/h2-10H,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2622 kcal/mol

Physical Properties
Molecular Weight: 236.298 g/mol	logS: -1.52977	SlogP: 2.54042	Reactive groups: 0

Topological Properties
Globularity: 0.111748	Sterimol/B1: 2.39559	Sterimol/B2: 3.43589	Sterimol/B3: 3.79353
Sterimol/B4: 7.52356	Sterimol/L: 13.2373

Surface and Volume Properties
Accessible surface: 457.337	Positive charged surface: 294.745	Negative charged surface: 162.592	Volume: 240.875
Hydrophobic surface: 395.505	Hydrophilic surface: 61.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.