MMsINC Database Search


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

MMsINC code: MMs02865493

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C(=C\CCCC)/C

InChI:

InChI=1/C13H16N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h6-8,16H,3-5H2,1-2H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.621 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -5.59309	SlogP: 3.8021	Reactive groups: 0

Topological Properties
Globularity: 0.332489	Sterimol/B1: 2.78287	Sterimol/B2: 4.91034	Sterimol/B3: 5.76927
Sterimol/B4: 7.0787	Sterimol/L: 12.3253

Surface and Volume Properties
Accessible surface: 499.646	Positive charged surface: 258.326	Negative charged surface: 241.32	Volume: 255.625
Hydrophobic surface: 284.515	Hydrophilic surface: 215.131

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.