MMsINC Database Search


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

MMsINC code: MMs00475236

Type: Neutral
Formula: C₁₆H₁₇N₃O₅

SMILES:

O=C1N(CCC(=O)NCC(O)=O)C(=O)N2C1Cc1c(C2)cccc1

InChI:

InChI=1/C16H17N3O5/c20-13(17-8-14(21)22)5-6-18-15(23)12-7-10-3-1-2-4-11(10)9-19(12)16(18)24/h1-4,12H,5-9H2,(H,17,20)(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0617 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -1.9306	SlogP: 0.23277	Reactive groups: 0

Topological Properties
Globularity: 0.0737961	Sterimol/B1: 2.32058	Sterimol/B2: 4.02136	Sterimol/B3: 4.22701
Sterimol/B4: 5.88098	Sterimol/L: 18.1248

Surface and Volume Properties
Accessible surface: 569.818	Positive charged surface: 352.295	Negative charged surface: 217.523	Volume: 296.5
Hydrophobic surface: 333.951	Hydrophilic surface: 235.867

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00475237
AURORAFEINCHEMIE-ZINC05426160