MMsINC Database Search


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MMsINC code: MMs01931546

Type: Ionized
Formula: C₁₅H₉N₂O₄-

SMILES:

O=C1N(c2ccccc2C(=O)[O-])C(=O)Nc2c1cccc2

InChI:

InChI=1/C15H10N2O4/c18-13-9-5-1-3-7-11(9)16-15(21)17(13)12-8-4-2-6-10(12)14(19)20/h1-8H,(H,16,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2143 kcal/mol

Physical Properties
Molecular Weight: 281.247 g/mol	logS: -3.88562	SlogP: 1.2424	Reactive groups: 0

Topological Properties
Globularity: 0.0656018	Sterimol/B1: 2.482	Sterimol/B2: 3.70097	Sterimol/B3: 4.29111
Sterimol/B4: 5.62118	Sterimol/L: 14.3128

Surface and Volume Properties
Accessible surface: 458.073	Positive charged surface: 215.493	Negative charged surface: 242.58	Volume: 243.75
Hydrophobic surface: 303.188	Hydrophilic surface: 154.885

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01931545
IBS-ZINC05210251