MMsINC Database Search


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

MMsINC code: MMs02611630

Type: Tautomer
Formula: C₁₆H₁₉N₄+

SMILES:

[nH+]1c2n(-c3c(N=C2NC2CCCCC2)cccc3)cc1

InChI:

InChI=1/C16H18N4/c1-2-6-12(7-3-1)18-15-16-17-10-11-20(16)14-9-5-4-8-13(14)19-15/h4-5,8-12H,1-3,6-7H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5902 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -3.4048	SlogP: 2.6054	Reactive groups: 0

Topological Properties
Globularity: 0.0560723	Sterimol/B1: 2.53902	Sterimol/B2: 3.17183	Sterimol/B3: 3.75364
Sterimol/B4: 8.80847	Sterimol/L: 14.5441

Surface and Volume Properties
Accessible surface: 508.793	Positive charged surface: 400.152	Negative charged surface: 108.641	Volume: 272.75
Hydrophobic surface: 405.495	Hydrophilic surface: 103.298

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs02611629
PEAKDALE-ZINC01499732