MMsINC Database Search


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MMsINC code: MMs01349080

Type: Tautomer
Formula: C₁₆H₁₂N₂O₄

SMILES:

Oc1ccc(NC(=O)/C(/O)=C/2\c3c(NC\2=O)cccc3)cc1

InChI:

InChI=1/C16H12N2O4/c19-10-7-5-9(6-8-10)17-16(22)14(20)13-11-3-1-2-4-12(11)18-15(13)21/h1-8,19-20H,(H,17,22)(H,18,21)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.381 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -3.53334	SlogP: 2.2521	Reactive groups: 0

Topological Properties
Globularity: 0.00659911	Sterimol/B1: 2.4357	Sterimol/B2: 2.53685	Sterimol/B3: 2.59954
Sterimol/B4: 5.69749	Sterimol/L: 17.2343

Surface and Volume Properties
Accessible surface: 509.337	Positive charged surface: 297.999	Negative charged surface: 211.338	Volume: 263.125
Hydrophobic surface: 333.593	Hydrophilic surface: 175.744

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

Parent related molecule:

MMs01349077
ENAMINE-ZINC03283009