MMsINC Database Search


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MMsINC code: MMs02243183

Type: Ionized
Formula: C₁₂H₅N₂O₄-

SMILES:

O=C1c2cc([nH]c2-c2c(nccc2)C1=O)C(=O)[O-]

InChI:

InChI=1/C12H6N2O4/c15-10-6-4-7(12(17)18)14-8(6)5-2-1-3-13-9(5)11(10)16/h1-4,14H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4219 kcal/mol

Physical Properties
Molecular Weight: 241.182 g/mol	logS: -2.25949	SlogP: -0.1808	Reactive groups: 0

Topological Properties
Globularity: 1.88561e-08	Sterimol/B1: 2.09725	Sterimol/B2: 2.09761	Sterimol/B3: 2.67981
Sterimol/B4: 6.82198	Sterimol/L: 13.0794

Surface and Volume Properties
Accessible surface: 399.212	Positive charged surface: 178.406	Negative charged surface: 220.806	Volume: 197.625
Hydrophobic surface: 166.4	Hydrophilic surface: 232.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02243182
NCID-ZINC01587291