MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01728109

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

[N+](=NC(c1ccccc1)(c1ccccc1)c1ccccc1)=[N-]

InChI:

InChI=1/C19H15N3/c20-22-21-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.907 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -5.06036	SlogP: 5.6003	Reactive groups: 1

Topological Properties
Globularity: 0.387614	Sterimol/B1: 2.48107	Sterimol/B2: 3.01484	Sterimol/B3: 6.03763
Sterimol/B4: 8.91473	Sterimol/L: 11.6632

Surface and Volume Properties
Accessible surface: 503.479	Positive charged surface: 256.826	Negative charged surface: 246.653	Volume: 285.375
Hydrophobic surface: 446.204	Hydrophilic surface: 57.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.