MMsINC Database Search


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

MMsINC code: MMs03516858

Type: Neutral
Formula: C₁₃H₂₂N₅O₄+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCOC)NCCCOC)C

InChI:

InChI=1/C13H21N5O4/c1-17-10-9(11(19)16-13(17)20)18(6-8-22-3)12(15-10)14-5-4-7-21-2/h4-8H2,1-3H3,(H2,14,15,16,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.68823 kcal/mol

Physical Properties
Molecular Weight: 312.35 g/mol	logS: -1.65518	SlogP: -0.037	Reactive groups: 0

Topological Properties
Globularity: 0.0464289	Sterimol/B1: 2.28915	Sterimol/B2: 2.57254	Sterimol/B3: 3.81851
Sterimol/B4: 11.4991	Sterimol/L: 16.3018

Surface and Volume Properties
Accessible surface: 585.979	Positive charged surface: 501.863	Negative charged surface: 84.1164	Volume: 290.625
Hydrophobic surface: 406.514	Hydrophilic surface: 179.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.