MMsINC Database Search


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MMsINC code: MMs01954738

Type: Neutral
Formula: C₁₃H₁₁N₃O₅

SMILES:

O=C1NC(=O)NC(=O)C1=C(Nc1cc(ccc1)C(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0808 kcal/mol

Physical Properties
Molecular Weight: 289.247 g/mol	logS: -2.67631	SlogP: 0.4367	Reactive groups: 0

Topological Properties
Globularity: 0.0782122	Sterimol/B1: 2.10606	Sterimol/B2: 2.19592	Sterimol/B3: 4.65992
Sterimol/B4: 6.1509	Sterimol/L: 15.3596

Surface and Volume Properties
Accessible surface: 475.52	Positive charged surface: 268.224	Negative charged surface: 207.296	Volume: 241.25
Hydrophobic surface: 185.937	Hydrophilic surface: 289.583

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01954739
IBS-ZINC05516633