MMsINC Database Search


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MMsINC code: MMs00612490

Type: Neutral
Formula: C₁₃H₁₂N₂O₄

SMILES:

o1nc(cc1C)C(=O)Nc1ccccc1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3755 kcal/mol

Physical Properties
Molecular Weight: 260.249 g/mol	logS: -2.84926	SlogP: 2.02192	Reactive groups: 0

Topological Properties
Globularity: 0.0179227	Sterimol/B1: 2.45648	Sterimol/B2: 2.78369	Sterimol/B3: 4.85814
Sterimol/B4: 6.07959	Sterimol/L: 14.0474

Surface and Volume Properties
Accessible surface: 481.399	Positive charged surface: 291.851	Negative charged surface: 189.548	Volume: 235.875
Hydrophobic surface: 388.743	Hydrophilic surface: 92.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.