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MMsINC code: MMs00477454

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

O=C1NC(C(C(=O)[O-])=C(N1)C)c1ccc(cc1)C

InChI:

InChI=1/C13H14N2O3/c1-7-3-5-9(6-4-7)11-10(12(16)17)8(2)14-13(18)15-11/h3-6,11H,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.1067 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.8396	SlogP: 0.46832	Reactive groups: 0

Topological Properties
Globularity: 0.156395	Sterimol/B1: 2.84629	Sterimol/B2: 4.49578	Sterimol/B3: 4.50706
Sterimol/B4: 4.97782	Sterimol/L: 13.2488

Surface and Volume Properties
Accessible surface: 454.276	Positive charged surface: 249.529	Negative charged surface: 204.747	Volume: 230.5
Hydrophobic surface: 287.896	Hydrophilic surface: 166.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs00477453
AURORAFEINCHEMIE-ZINC06664574