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MMsINC code: MMs00831314

Type: Tautomer
Formula: C₁₃H₁₄N₂O₄

SMILES:

O=C1C(C(=O)C)C(N(CCO)C1=O)c1cccnc1

InChI:

InChI=1/C13H14N2O4/c1-8(17)10-11(9-3-2-4-14-7-9)15(5-6-16)13(19)12(10)18/h2-4,7,10-11,16H,5-6H2,1H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4388 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -0.53972	SlogP: -0.173	Reactive groups: 0

Topological Properties
Globularity: 0.260256	Sterimol/B1: 2.99365	Sterimol/B2: 3.84266	Sterimol/B3: 4.45441
Sterimol/B4: 6.17759	Sterimol/L: 10.7544

Surface and Volume Properties
Accessible surface: 441.465	Positive charged surface: 290.565	Negative charged surface: 150.9	Volume: 235.5
Hydrophobic surface: 279.301	Hydrophilic surface: 162.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00831312
CHEMDIV-ZINC00082052