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MMsINC code: MMs02598999

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

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

InChI:

InChI=1/C19H17N3O4/c1-22(2)13-7-8-16-14(9-13)17(15(10-20-16)19(25)26)21-12-5-3-11(4-6-12)18(23)24/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)=112.723 kcal/mol

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

Topological Properties
Globularity: 0.161135	Sterimol/B1: 3.09236	Sterimol/B2: 3.99407	Sterimol/B3: 4.266
Sterimol/B4: 8.57584	Sterimol/L: 13.8878

Surface and Volume Properties
Accessible surface: 579.06	Positive charged surface: 402.061	Negative charged surface: 173.843	Volume: 321.625
Hydrophobic surface: 368.185	Hydrophilic surface: 210.875

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

MMs02599000
OTAVA-ZINC05510998