MMsINC Database Search


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

MMsINC code: MMs03181226

Type: Neutral
Formula: C₁₆H₁₇N₃O₆

SMILES:

O=C1NC(=O)N=C2N(c3c(C=C12)cccc3)CC(O)C(O)C(O)CO

InChI:

InChI=1/C16H17N3O6/c20-7-12(22)13(23)11(21)6-19-10-4-2-1-3-8(10)5-9-14(19)17-16(25)18-15(9)24/h1-5,11-13,20-23H,6-7H2,(H,18,24,25)/t11-,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3287 kcal/mol

Physical Properties
Molecular Weight: 347.327 g/mol	logS: -2.16808	SlogP: -1.3867	Reactive groups: 0

Topological Properties
Globularity: 0.0593945	Sterimol/B1: 2.47605	Sterimol/B2: 3.08589	Sterimol/B3: 3.34622
Sterimol/B4: 10.0449	Sterimol/L: 15.1186

Surface and Volume Properties
Accessible surface: 544.267	Positive charged surface: 331.807	Negative charged surface: 212.459	Volume: 297.25
Hydrophobic surface: 269.48	Hydrophilic surface: 274.787

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.