MMsINC Database Search


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MMsINC code: MMs00288297

Type: Neutral
Formula: C₁₆H₁₃N₃O₅

SMILES:

Oc1ccccc1\C=N\NC(=O)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C16H13N3O5/c20-13-7-2-1-4-11(13)9-17-19-15(22)14(21)18-12-6-3-5-10(8-12)16(23)24/h1-9,20H,(H,18,21)(H,19,22)(H,23,24)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.936 kcal/mol

Physical Properties
Molecular Weight: 327.296 g/mol	logS: -3.37413	SlogP: 1.1792	Reactive groups: 0

Topological Properties
Globularity: 0.0114203	Sterimol/B1: 2.34214	Sterimol/B2: 3.05345	Sterimol/B3: 3.39242
Sterimol/B4: 5.58701	Sterimol/L: 18.8969

Surface and Volume Properties
Accessible surface: 575.97	Positive charged surface: 333.127	Negative charged surface: 242.843	Volume: 287.25
Hydrophobic surface: 319.925	Hydrophilic surface: 256.045

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00288298
ASINEX-ZINC03211559