MMsINC Database Search


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

MMsINC code: MMs02446564

Type: Neutral
Formula: C₁₄H₁₇N₆+

SMILES:

[nH+]1c2nc(nc(NCCCc3ccccc3)c2[nH]c1)N

InChI:

InChI=1/C14H16N6/c15-14-19-12(11-13(20-14)18-9-17-11)16-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H4,15,16,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.31923 kcal/mol

Physical Properties
Molecular Weight: 269.332 g/mol	logS: -3.90903	SlogP: 1.39887	Reactive groups: 0

Topological Properties
Globularity: 0.045305	Sterimol/B1: 3.64157	Sterimol/B2: 3.64387	Sterimol/B3: 4.38085
Sterimol/B4: 5.77728	Sterimol/L: 16.6669

Surface and Volume Properties
Accessible surface: 534.425	Positive charged surface: 404.947	Negative charged surface: 129.478	Volume: 265.875
Hydrophobic surface: 295.826	Hydrophilic surface: 238.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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

MMs02446565
NCID-ZINC05181634