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MMsINC code: MMs00173199

Type: Ionized
Formula: C₂₁H₁₅N₂O₄-

SMILES:

O=C(NNC(=O)c1ccccc1)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H16N2O4/c24-19(14-8-2-1-3-9-14)22-23-20(25)17-12-6-4-10-15(17)16-11-5-7-13-18(16)21(26)27/h1-13H,(H,22,24)(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9865 kcal/mol

Physical Properties
Molecular Weight: 359.361 g/mol	logS: -6.23963	SlogP: 1.7919	Reactive groups: 0

Topological Properties
Globularity: 0.0894936	Sterimol/B1: 3.62171	Sterimol/B2: 5.34427	Sterimol/B3: 5.86271
Sterimol/B4: 6.2597	Sterimol/L: 15.9603

Surface and Volume Properties
Accessible surface: 602.118	Positive charged surface: 297.267	Negative charged surface: 304.563	Volume: 335.5
Hydrophobic surface: 466.548	Hydrophilic surface: 135.57

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

search links for this molecule:

Parent related molecule:

MMs00173198
ASINEX-ZINC00807007