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MMsINC code: MMs00284872

Type: Neutral
Formula: C₁₈H₁₇N₃O₅

SMILES:

O(CC)c1ccc(NC(=O)C(=O)N\N=C\c2ccc(cc2)C(O)=O)cc1

InChI:

InChI=1/C18H17N3O5/c1-2-26-15-9-7-14(8-10-15)20-16(22)17(23)21-19-11-12-3-5-13(6-4-12)18(24)25/h3-11H,2H2,1H3,(H,20,22)(H,21,23)(H,24,25)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.574 kcal/mol

Physical Properties
Molecular Weight: 355.35 g/mol	logS: -4.11367	SlogP: 1.8723	Reactive groups: 0

Topological Properties
Globularity: 0.00589394	Sterimol/B1: 2.66152	Sterimol/B2: 2.95742	Sterimol/B3: 3.78142
Sterimol/B4: 4.13404	Sterimol/L: 23.6449

Surface and Volume Properties
Accessible surface: 648.061	Positive charged surface: 391.967	Negative charged surface: 256.094	Volume: 324.125
Hydrophobic surface: 388.583	Hydrophilic surface: 259.478

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00284873
ASINEX-ZINC03061741