MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03217072

Type: Ionized
Formula: C₇H₅N₂O₅-

SMILES:

Oc1cc([N+](=O)[O-])cc(N)c1C(=O)[O-]

InChI:

InChI=1/C7H6N2O5/c8-4-1-3(9(13)14)2-5(10)6(4)7(11)12/h1-2,10H,8H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6318 kcal/mol

Physical Properties
Molecular Weight: 197.126 g/mol	logS: -1.76389	SlogP: -0.7539	Reactive groups: 0

Topological Properties
Globularity: 1.88987e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09799	Sterimol/B3: 3.30936
Sterimol/B4: 5.52587	Sterimol/L: 10.7435

Surface and Volume Properties
Accessible surface: 334.872	Positive charged surface: 133.889	Negative charged surface: 200.983	Volume: 149
Hydrophobic surface: 98.561	Hydrophilic surface: 236.311

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03217071
PUBCHEM-ZINC05161623