MMsINC Database Search


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MMsINC code: MMs01289426

Type: Ionized
Formula: C₁₃H₉N₂O₄-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1ccc[n+]([O-])c1

InChI:

InChI=1/C13H10N2O4/c16-12(9-4-3-7-15(19)8-9)14-11-6-2-1-5-10(11)13(17)18/h1-8H,(H,14,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9006 kcal/mol

Physical Properties
Molecular Weight: 257.225 g/mol	logS: -2.65987	SlogP: -0.0642	Reactive groups: 0

Topological Properties
Globularity: 0.0169463	Sterimol/B1: 2.58688	Sterimol/B2: 2.67039	Sterimol/B3: 3.58675
Sterimol/B4: 5.49594	Sterimol/L: 14.257

Surface and Volume Properties
Accessible surface: 444.862	Positive charged surface: 190.956	Negative charged surface: 253.907	Volume: 226.75
Hydrophobic surface: 298.812	Hydrophilic surface: 146.05

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:

MMs01289425
ENAMINE-ZINC03066101