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MMsINC code: MMs02648170

Type: Ionized
Formula: C₁₉H₁₄N₃O₄-

SMILES:

o1nc(-c2ccccc2)c(C(=O)N\N=C\c2ccc(cc2)C(=O)[O-])c1C

InChI:

InChI=1/C19H15N3O4/c1-12-16(17(22-26-12)14-5-3-2-4-6-14)18(23)21-20-11-13-7-9-15(10-8-13)19(24)25/h2-11H,1H3,(H,21,23)(H,24,25)/p-1/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.286 kcal/mol

Physical Properties
Molecular Weight: 348.338 g/mol	logS: -5.12292	SlogP: 1.77742	Reactive groups: 0

Topological Properties
Globularity: 0.02938	Sterimol/B1: 2.40237	Sterimol/B2: 2.63225	Sterimol/B3: 3.39009
Sterimol/B4: 9.32178	Sterimol/L: 18.7691

Surface and Volume Properties
Accessible surface: 612.618	Positive charged surface: 287.816	Negative charged surface: 324.802	Volume: 320.75
Hydrophobic surface: 434.582	Hydrophilic surface: 178.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02648169
PUBCHEM-ZINC00266966