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MMsINC code: MMs01434371

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NCc1ccc(cc1)C(O)=O)CC

InChI:

InChI=1/C19H17N3O4/c1-2-22-18(24)15-6-4-3-5-14(15)16(21-22)17(23)20-11-12-7-9-13(10-8-12)19(25)26/h3-10H,2,11H2,1H3,(H,20,23)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6531 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.32254	SlogP: 2.1474	Reactive groups: 0

Topological Properties
Globularity: 0.051399	Sterimol/B1: 2.51287	Sterimol/B2: 2.95874	Sterimol/B3: 4.34034
Sterimol/B4: 8.84752	Sterimol/L: 17.9385

Surface and Volume Properties
Accessible surface: 609.033	Positive charged surface: 366.005	Negative charged surface: 243.028	Volume: 321.25
Hydrophobic surface: 407.664	Hydrophilic surface: 201.369

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

MMs01434372
ENAMINE-ZINC03425793