MMsINC Database Search


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MMsINC code: MMs00775332

Type: Ionized
Formula: C₂₂H₁₄N₃O₅-

SMILES:

O=C1N(Cc2cccnc2)C(=O)c2c1cc(cc2)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H15N3O5/c26-19(24-18-6-2-1-5-16(18)22(29)30)14-7-8-15-17(10-14)21(28)25(20(15)27)12-13-4-3-9-23-11-13/h1-11H,12H2,(H,24,26)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3093 kcal/mol

Physical Properties
Molecular Weight: 400.37 g/mol	logS: -4.64433	SlogP: 1.76	Reactive groups: 0

Topological Properties
Globularity: 0.0765833	Sterimol/B1: 3.42487	Sterimol/B2: 4.71521	Sterimol/B3: 4.79298
Sterimol/B4: 5.51856	Sterimol/L: 18.4142

Surface and Volume Properties
Accessible surface: 631.403	Positive charged surface: 343.598	Negative charged surface: 287.805	Volume: 354.125
Hydrophobic surface: 429.911	Hydrophilic surface: 201.492

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

MMs00775331
CHEMBRIDGE-ZINC04663744