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MMsINC code: MMs01491904

Type: Neutral
Formula: C₂₁H₁₇N₃O₅

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1OC)\C=N\NC(=O)c1ccccc1O

InChI:

InChI=1/C21H17N3O5/c1-28-19-11-14(12-23-24-20(26)16-6-2-3-7-17(16)25)8-9-18(19)29-21(27)15-5-4-10-22-13-15/h2-13,25H,1H3,(H,24,26)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.263 kcal/mol

Physical Properties
Molecular Weight: 391.383 g/mol	logS: -4.0825	SlogP: 2.7789	Reactive groups: 0

Topological Properties
Globularity: 0.0187925	Sterimol/B1: 2.16993	Sterimol/B2: 3.34365	Sterimol/B3: 3.90797
Sterimol/B4: 8.09531	Sterimol/L: 22.6812

Surface and Volume Properties
Accessible surface: 687.888	Positive charged surface: 447.756	Negative charged surface: 240.132	Volume: 358.375
Hydrophobic surface: 523.983	Hydrophilic surface: 163.905

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.