MMsINC Database Search


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

MMsINC code: MMs01715000

Type: Neutral
Formula: C₁₆H₁₇N₃O₅

SMILES:

O=C1NC(=O)N(C=C1)CC(OCC(=O)Nc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C16H17N3O5/c1-10-3-4-12(7-11(10)2)17-14(21)9-24-15(22)8-19-6-5-13(20)18-16(19)23/h3-7H,8-9H2,1-2H3,(H,17,21)(H,18,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8299 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -3.6595	SlogP: 0.85064	Reactive groups: 1

Topological Properties
Globularity: 0.0253174	Sterimol/B1: 2.93326	Sterimol/B2: 3.50334	Sterimol/B3: 3.71374
Sterimol/B4: 5.26858	Sterimol/L: 19.7291

Surface and Volume Properties
Accessible surface: 595.112	Positive charged surface: 353.341	Negative charged surface: 241.772	Volume: 298.375
Hydrophobic surface: 381.598	Hydrophilic surface: 213.514

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.