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MMsINC code: MMs02522882

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O(C)c1cc(ccc1)-c1nn(cc1C(=O)NCC(O)=O)-c1ccccc1

InChI:

InChI=1/C19H17N3O4/c1-26-15-9-5-6-13(10-15)18-16(19(25)20-11-17(23)24)12-22(21-18)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,20,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7128 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.12632	SlogP: 2.3623	Reactive groups: 0

Topological Properties
Globularity: 0.0250868	Sterimol/B1: 1.98665	Sterimol/B2: 3.7978	Sterimol/B3: 5.04993
Sterimol/B4: 10.2867	Sterimol/L: 15.8314

Surface and Volume Properties
Accessible surface: 620.8	Positive charged surface: 368.237	Negative charged surface: 252.563	Volume: 326
Hydrophobic surface: 445.351	Hydrophilic surface: 175.449

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02522883
NIH-ZINC01108909