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MMsINC code: MMs02599000

Type: Ionized
Formula: C₁₉H₁₅N₃O₄-2

SMILES:

O=C([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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8921 kcal/mol

Physical Properties
Molecular Weight: 349.346 g/mol	logS: -3.98085	SlogP: 0.7714	Reactive groups: 0

Topological Properties
Globularity: 0.116695	Sterimol/B1: 2.36674	Sterimol/B2: 3.07223	Sterimol/B3: 4.16564
Sterimol/B4: 11.5491	Sterimol/L: 13.9501

Surface and Volume Properties
Accessible surface: 553.361	Positive charged surface: 322.653	Negative charged surface: 228.689	Volume: 319
Hydrophobic surface: 361.446	Hydrophilic surface: 191.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02598999
OTAVA-ZINC05510998