MMsINC Database Search


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MMsINC code: MMs00064173

Type: Tautomer
Formula: C₁₃H₁₂N₂O₄

SMILES:

O(CC)C(=O)/C(=N/O)/C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H12N2O4/c1-2-19-13(17)11(15-18)12(16)9-7-14-10-6-4-3-5-8(9)10/h3-7,14,18H,2H2,1H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4407 kcal/mol

Physical Properties
Molecular Weight: 260.249 g/mol	logS: -2.86164	SlogP: 1.7439	Reactive groups: 0

Topological Properties
Globularity: 0.006277	Sterimol/B1: 2.37628	Sterimol/B2: 2.37991	Sterimol/B3: 4.1347
Sterimol/B4: 4.38196	Sterimol/L: 16.485

Surface and Volume Properties
Accessible surface: 477.571	Positive charged surface: 285.767	Negative charged surface: 186.267	Volume: 234.5
Hydrophobic surface: 284.485	Hydrophilic surface: 193.086

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00064172
ASINEX-ZINC00047120