MMsINC Database Search


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MMsINC code: MMs00708624

Type: Ionized
Formula: C₁₆H₉N₂O₄-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H10N2O4/c19-16(20)13-9-15(17-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)18(21)22/h1-9H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2262 kcal/mol

Physical Properties
Molecular Weight: 293.258 g/mol	logS: -5.38868	SlogP: 2.1735	Reactive groups: 0

Topological Properties
Globularity: 0.0182177	Sterimol/B1: 2.3984	Sterimol/B2: 3.07668	Sterimol/B3: 3.6031
Sterimol/B4: 6.65203	Sterimol/L: 15.6337

Surface and Volume Properties
Accessible surface: 494.792	Positive charged surface: 193.242	Negative charged surface: 290.954	Volume: 255.875
Hydrophobic surface: 313.995	Hydrophilic surface: 180.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00708623
CHEMBRIDGE-ZINC02383719