MMsINC Database Search


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MMsINC code: MMs00831311

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4648 kcal/mol

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

Topological Properties
Globularity: 0.265154	Sterimol/B1: 3.45774	Sterimol/B2: 3.81014	Sterimol/B3: 4.34192
Sterimol/B4: 6.30311	Sterimol/L: 10.4009

Surface and Volume Properties
Accessible surface: 421.138	Positive charged surface: 280.681	Negative charged surface: 140.457	Volume: 233.125
Hydrophobic surface: 277.321	Hydrophilic surface: 143.817

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

search links for this molecule:

Parent related molecule:

MMs00831307
CHEMDIV-ZINC00082032