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MMsINC code: MMs00831313

Type: Tautomer
Formula: C₁₃H₁₄N₂O₄

SMILES:

OC1=C(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/h2-4,7,11,16,18H,5-6H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.356 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -0.64138	SlogP: 0.4538	Reactive groups: 1

Topological Properties
Globularity: 0.337864	Sterimol/B1: 2.84482	Sterimol/B2: 3.59617	Sterimol/B3: 5.25962
Sterimol/B4: 6.08012	Sterimol/L: 10.3787

Surface and Volume Properties
Accessible surface: 447.068	Positive charged surface: 307.488	Negative charged surface: 139.58	Volume: 237.375
Hydrophobic surface: 273.028	Hydrophilic surface: 174.04

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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