MMsINC Database Search


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

MMsINC code: MMs01736726

Type: Neutral
Formula: C₁₁H₁₈N₅+

SMILES:

[nH+]1c2nc(C)c(nc2n(C)c1NC(C)C)C

InChI:

InChI=1/C11H17N5/c1-6(2)12-11-15-9-10(16(11)5)14-8(4)7(3)13-9/h6H,1-5H3,(H,12,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.5301 kcal/mol

Physical Properties
Molecular Weight: 220.3 g/mol	logS: -3.31144	SlogP: 1.57874	Reactive groups: 0

Topological Properties
Globularity: 0.0462339	Sterimol/B1: 2.51626	Sterimol/B2: 3.0416	Sterimol/B3: 3.48434
Sterimol/B4: 6.74212	Sterimol/L: 13.5338

Surface and Volume Properties
Accessible surface: 464.771	Positive charged surface: 360.663	Negative charged surface: 104.108	Volume: 227.625
Hydrophobic surface: 328.8	Hydrophilic surface: 135.971

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

MMs01736727
IBS-ZINC00485523