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MMsINC code: MMs01916595

Type: Ionized
Formula: C₁₃H₁₀N₃O₅-

SMILES:

O=C1NC(=O)NC(=O)C1=C(Nc1ccc(cc1)C(=O)[O-])C

InChI:

InChI=1/C13H11N3O5/c1-6(9-10(17)15-13(21)16-11(9)18)14-8-4-2-7(3-5-8)12(19)20/h2-5,14H,1H3,(H,19,20)(H2,15,16,17,18,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.72737 kcal/mol

Physical Properties
Molecular Weight: 288.239 g/mol	logS: -2.93676	SlogP: -0.898	Reactive groups: 0

Topological Properties
Globularity: 0.0304921	Sterimol/B1: 2.23777	Sterimol/B2: 2.25836	Sterimol/B3: 3.5543
Sterimol/B4: 5.78432	Sterimol/L: 16.1741

Surface and Volume Properties
Accessible surface: 477.481	Positive charged surface: 234.053	Negative charged surface: 243.428	Volume: 241.75
Hydrophobic surface: 195.425	Hydrophilic surface: 282.056

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01916594
IBS-ZINC05033430