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MMsINC code: MMs00529654

Type: Ionized
Formula: C₂₂H₁₄N₂O₄-2

SMILES:

O=C([O-])c1ccccc1\N=C\c1ccc(cc1)\C=N\c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H16N2O4/c25-21(26)17-5-1-3-7-19(17)23-13-15-9-11-16(12-10-15)14-24-20-8-4-2-6-18(20)22(27)28/h1-14H,(H,25,26)(H,27,28)/p-2/b23-13+,24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6397 kcal/mol

Physical Properties
Molecular Weight: 370.364 g/mol	logS: -5.69406	SlogP: 1.9148	Reactive groups: 0

Topological Properties
Globularity: 0.0395571	Sterimol/B1: 2.97379	Sterimol/B2: 4.29295	Sterimol/B3: 4.66919
Sterimol/B4: 5.19254	Sterimol/L: 20.5522

Surface and Volume Properties
Accessible surface: 647.075	Positive charged surface: 306.507	Negative charged surface: 340.569	Volume: 344.375
Hydrophobic surface: 474.527	Hydrophilic surface: 172.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00529653
CHEMBLOCK-ZINC02163655