MMsINC Database Search


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

MMsINC code: MMs01934967

Type: Neutral
Formula: C₁₆H₂₀N₆O₄

SMILES:

O1CCN(CC1)c1nc(nc(N)c1[N+](=O)[O-])Nc1ccc(OCC)cc1

InChI:

InChI=1/C16H20N6O4/c1-2-26-12-5-3-11(4-6-12)18-16-19-14(17)13(22(23)24)15(20-16)21-7-9-25-10-8-21/h3-6H,2,7-10H2,1H3,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.29 kcal/mol

Physical Properties
Molecular Weight: 360.374 g/mol	logS: -4.23991	SlogP: 1.9459	Reactive groups: 0

Topological Properties
Globularity: 0.0416979	Sterimol/B1: 3.5368	Sterimol/B2: 3.7659	Sterimol/B3: 4.05492
Sterimol/B4: 5.29756	Sterimol/L: 18.3498

Surface and Volume Properties
Accessible surface: 617.476	Positive charged surface: 430.266	Negative charged surface: 187.21	Volume: 319.75
Hydrophobic surface: 391.602	Hydrophilic surface: 225.874

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