MMsINC Database Search


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

MMsINC code: MMs01120054

Type: Neutral
Formula: C₁₈H₁₄N₃+

SMILES:

[nH+]1c2c([nH]c1/C(=C/C=C\c1ccccc1)/C#N)cccc2

InChI:

InChI=1/C18H13N3/c19-13-15(10-6-9-14-7-2-1-3-8-14)18-20-16-11-4-5-12-17(16)21-18/h1-12H,(H,20,21)/p+1/b9-6-,15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4634 kcal/mol

Physical Properties
Molecular Weight: 272.331 g/mol	logS: -5.37897	SlogP: 3.60238	Reactive groups: 0

Topological Properties
Globularity: 0.0527737	Sterimol/B1: 2.54274	Sterimol/B2: 3.62904	Sterimol/B3: 3.71147
Sterimol/B4: 8.73368	Sterimol/L: 14.555

Surface and Volume Properties
Accessible surface: 537.85	Positive charged surface: 303.567	Negative charged surface: 234.283	Volume: 279.5
Hydrophobic surface: 412.28	Hydrophilic surface: 125.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Ions/Tautomers related molecules

MMs01120055
CHEMSTAR-ZINC04579364