MMsINC Database Search


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

MMsINC code: MMs02340979

Type: Neutral
Formula: C₁₅H₁₄N₂O₅

SMILES:

O(C(=O)c1cccnc1)CC(O)COC(=O)c1cccnc1

InChI:

InChI=1/C15H14N2O5/c18-13(9-21-14(19)11-3-1-5-16-7-11)10-22-15(20)12-4-2-6-17-8-12/h1-8,13,18H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6745 kcal/mol

Physical Properties
Molecular Weight: 302.286 g/mol	logS: -1.22386	SlogP: 0.8513	Reactive groups: 0

Topological Properties
Globularity: 0.0121847	Sterimol/B1: 2.13563	Sterimol/B2: 3.68455	Sterimol/B3: 3.81539
Sterimol/B4: 3.90472	Sterimol/L: 19.4297

Surface and Volume Properties
Accessible surface: 560.942	Positive charged surface: 391.019	Negative charged surface: 169.923	Volume: 273.125
Hydrophobic surface: 412.659	Hydrophilic surface: 148.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.