MMsINC Database Search


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

MMsINC code: MMs03239876

Type: Neutral
Formula: C₁₇H₁₄N₂O₅

SMILES:

Oc1ccccc1C(=O)NNC(=O)C(=O)\C=C(/O)\c1ccccc1

InChI:

InChI=1/C17H14N2O5/c20-13-9-5-4-8-12(13)16(23)18-19-17(24)15(22)10-14(21)11-6-2-1-3-7-11/h1-10,20-21H,(H,18,23)(H,19,24)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.558 kcal/mol

Physical Properties
Molecular Weight: 326.308 g/mol	logS: -3.7327	SlogP: 1.3214	Reactive groups: 1

Topological Properties
Globularity: 0.000905625	Sterimol/B1: 2.15936	Sterimol/B2: 2.34895	Sterimol/B3: 3.3702
Sterimol/B4: 5.26039	Sterimol/L: 19.4466

Surface and Volume Properties
Accessible surface: 580.991	Positive charged surface: 306.098	Negative charged surface: 274.893	Volume: 292
Hydrophobic surface: 377.09	Hydrophilic surface: 203.901

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03239879 PUBCHEM-ZINC05323382	MMs03239880 PUBCHEM-ZINC05323382	MMs03239877 PUBCHEM-ZINC05323382
MMs03239878 PUBCHEM-ZINC05323382