MMsINC Database Search


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

MMsINC code: MMs02479606

Type: Neutral
Formula: C₁₃H₂₂N₄O₆

SMILES:

O1CC(O)C(O)C(O)C1NC=1N=C(OC)N(CC=1NC(=O)C)C

InChI:

InChI=1/C13H22N4O6/c1-6(18)14-7-4-17(2)13(22-3)16-11(7)15-12-10(21)9(20)8(19)5-23-12/h8-10,12,15,19-21H,4-5H2,1-3H3,(H,14,18)/t8-,9-,10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7112 kcal/mol

Physical Properties
Molecular Weight: 330.341 g/mol	logS: -0.18189	SlogP: -2.732	Reactive groups: 0

Topological Properties
Globularity: 0.096355	Sterimol/B1: 1.969	Sterimol/B2: 3.42859	Sterimol/B3: 3.99063
Sterimol/B4: 10.6212	Sterimol/L: 13.5207

Surface and Volume Properties
Accessible surface: 563.353	Positive charged surface: 454.375	Negative charged surface: 108.978	Volume: 293.75
Hydrophobic surface: 367.569	Hydrophilic surface: 195.784

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.