MMsINC Database Search


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MMsINC code: MMs00831307

Type: Neutral
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)=47.8227 kcal/mol

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

Topological Properties
Globularity: 0.301379	Sterimol/B1: 1.969	Sterimol/B2: 3.01995	Sterimol/B3: 4.43921
Sterimol/B4: 9.09996	Sterimol/L: 11.3517

Surface and Volume Properties
Accessible surface: 463.732	Positive charged surface: 297.105	Negative charged surface: 166.627	Volume: 238.625
Hydrophobic surface: 301.012	Hydrophilic surface: 162.72

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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Ions/Tautomers related molecules

MMs00831309 CHEMDIV-ZINC00082032	MMs00831308 CHEMDIV-ZINC00082032	MMs00831310 CHEMDIV-ZINC00082032
MMs00831311 CHEMDIV-ZINC00082032