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MMsINC code: MMs02210493

Type: Ionized
Formula: C₂₂H₁₄N₂O₄-2

SMILES:

O=C([O-])c1ccc(\N=C\c2ccc(cc2)\C=N\c2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C22H16N2O4/c25-21(26)17-5-9-19(10-6-17)23-13-15-1-2-16(4-3-15)14-24-20-11-7-18(8-12-20)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)=83.7473 kcal/mol

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

Topological Properties
Globularity: 0.0233081	Sterimol/B1: 2.43085	Sterimol/B2: 3.63799	Sterimol/B3: 3.64006
Sterimol/B4: 4.8578	Sterimol/L: 23.2258

Surface and Volume Properties
Accessible surface: 660.988	Positive charged surface: 318.017	Negative charged surface: 342.971	Volume: 348.5
Hydrophobic surface: 449.684	Hydrophilic surface: 211.304

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:

MMs02210492
NANOSIN-ZINC04738228