MMsINC Database Search


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

MMsINC code: MMs01740973

Type: Neutral
Formula: C₁₅H₁₅N₄+

SMILES:

[nH+]1c(cn(N)c1N)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C15H14N4/c16-15-18-14(10-19(15)17)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,17H2,(H2,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5322 kcal/mol

Physical Properties
Molecular Weight: 251.313 g/mol	logS: -5.08882	SlogP: 1.9322	Reactive groups: 0

Topological Properties
Globularity: 0.0191741	Sterimol/B1: 2.61973	Sterimol/B2: 2.69714	Sterimol/B3: 3.71664
Sterimol/B4: 3.83371	Sterimol/L: 16.5236

Surface and Volume Properties
Accessible surface: 508.866	Positive charged surface: 338.298	Negative charged surface: 164.884	Volume: 252.25
Hydrophobic surface: 326.636	Hydrophilic surface: 182.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs01740974
IBS-ZINC00500515