MMsINC Database Search


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MMsINC code: MMs00756566

Type: Ionized
Formula: C₉H₉N₂O₅-

SMILES:

OC(C(N)C(=O)[O-])c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C9H10N2O5/c10-7(9(13)14)8(12)5-3-1-2-4-6(5)11(15)16/h1-4,7-8,12H,10H2,(H,13,14)/p-1/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6474 kcal/mol

Physical Properties
Molecular Weight: 225.18 g/mol	logS: -1.89378	SlogP: -1.1991	Reactive groups: 0

Topological Properties
Globularity: 0.161257	Sterimol/B1: 2.45694	Sterimol/B2: 3.28532	Sterimol/B3: 3.75174
Sterimol/B4: 6.27269	Sterimol/L: 11.7558

Surface and Volume Properties
Accessible surface: 376.988	Positive charged surface: 159.612	Negative charged surface: 217.376	Volume: 185.875
Hydrophobic surface: 168.576	Hydrophilic surface: 208.412

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00756565
CHEMBRIDGE-ZINC03882984