MMsINC Database Search


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

MMsINC code: MMs02253901

Type: Neutral
Formula: C₈H₈N₂O₅

SMILES:

Oc1cc(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-]

InChI:

InChI=1/C8H8N2O5/c1-4-3-6(11)8(10(14)15)5(2)7(4)9(12)13/h3,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8633 kcal/mol

Physical Properties
Molecular Weight: 212.161 g/mol	logS: -2.92433	SlogP: 1.82544	Reactive groups: 0

Topological Properties
Globularity: 0.0794493	Sterimol/B1: 2.94361	Sterimol/B2: 2.99074	Sterimol/B3: 3.81754
Sterimol/B4: 5.04466	Sterimol/L: 10.141

Surface and Volume Properties
Accessible surface: 371.692	Positive charged surface: 146.059	Negative charged surface: 225.634	Volume: 171.25
Hydrophobic surface: 182.462	Hydrophilic surface: 189.23

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

Ions/Tautomers related molecules: no related molecules available.