MMsINC Database Search


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

MMsINC code: MMs02007852

Type: Neutral
Formula: C₁₃H₂₀N₅+

SMILES:

[nH+]1c2ncnc(N(CC)C3CCCCC3)c2[nH]c1

InChI:

InChI=1/C13H19N5/c1-2-18(10-6-4-3-5-7-10)13-11-12(15-8-14-11)16-9-17-13/h8-10H,2-7H2,1H3,(H,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3097 kcal/mol

Physical Properties
Molecular Weight: 246.338 g/mol	logS: -3.48457	SlogP: 1.931	Reactive groups: 0

Topological Properties
Globularity: 0.36421	Sterimol/B1: 2.54414	Sterimol/B2: 3.92687	Sterimol/B3: 5.3191
Sterimol/B4: 6.9248	Sterimol/L: 11.7006

Surface and Volume Properties
Accessible surface: 467.305	Positive charged surface: 391.988	Negative charged surface: 75.3172	Volume: 253.25
Hydrophobic surface: 301.445	Hydrophilic surface: 165.86

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02007853
IFLAB-ZINC04032442