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MMsINC code: MMs02598935

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

OC(=O)c1cnc2c(cc(cc2)C(O)=O)c1Nc1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.868 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -3.45995	SlogP: 3.4408	Reactive groups: 0

Topological Properties
Globularity: 0.147069	Sterimol/B1: 4.01266	Sterimol/B2: 4.32819	Sterimol/B3: 5.50167
Sterimol/B4: 7.94281	Sterimol/L: 14.5247

Surface and Volume Properties
Accessible surface: 582.832	Positive charged surface: 400.954	Negative charged surface: 179.278	Volume: 324.5
Hydrophobic surface: 372.536	Hydrophilic surface: 210.296

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02598936
OTAVA-ZINC05510837