MMsINC Database Search


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MMsINC code: MMs03239880

Type: Tautomer
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/h1-10,20,22H,(H,18,23)(H,19,24)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.167 kcal/mol

Physical Properties
Molecular Weight: 326.308 g/mol	logS: -3.7327	SlogP: 1.478	Reactive groups: 1

Topological Properties
Globularity: 0.0287555	Sterimol/B1: 3.27918	Sterimol/B2: 3.35122	Sterimol/B3: 3.65912
Sterimol/B4: 6.72459	Sterimol/L: 18.1938

Surface and Volume Properties
Accessible surface: 570.635	Positive charged surface: 296.805	Negative charged surface: 273.83	Volume: 295.125
Hydrophobic surface: 382.263	Hydrophilic surface: 188.372

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:

Parent related molecule:

MMs03239876
PUBCHEM-ZINC05323382