MMsINC Database Search


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MMsINC code: MMs03691056

Type: Ionized
Formula: C₁₂H₉N₂O₄-

SMILES:

O=C([O-])c1c2[nH]cc(c2ccc1)\C=C(\[N+](=O)[O-])/C

InChI:

InChI=1/C12H10N2O4/c1-7(14(17)18)5-8-6-13-11-9(8)3-2-4-10(11)12(15)16/h2-6,13H,1H3,(H,15,16)/p-1/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3882 kcal/mol

Physical Properties
Molecular Weight: 245.214 g/mol	logS: -3.21763	SlogP: 1.1689	Reactive groups: 1

Topological Properties
Globularity: 0.0346649	Sterimol/B1: 2.406	Sterimol/B2: 3.89352	Sterimol/B3: 3.99885
Sterimol/B4: 4.98026	Sterimol/L: 13.6317

Surface and Volume Properties
Accessible surface: 431.582	Positive charged surface: 182.298	Negative charged surface: 244.147	Volume: 213.75
Hydrophobic surface: 247.713	Hydrophilic surface: 183.869

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

MMs03691055
PUBCHEM-ZINC06373525