MMsINC Database Search


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

MMsINC code: MMs01902430

Type: Neutral
Formula: C₁₃H₁₁N₃O₅

SMILES:

o1c(ccc1\C=N/NC(OC)=O)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H11N3O5/c1-20-13(17)15-14-8-9-6-7-12(21-9)10-4-2-3-5-11(10)16(18)19/h2-8H,1H3,(H,15,17)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.754 kcal/mol

Physical Properties
Molecular Weight: 289.247 g/mol	logS: -4.78405	SlogP: 2.5447	Reactive groups: 0

Topological Properties
Globularity: 0.0783643	Sterimol/B1: 2.94563	Sterimol/B2: 2.94771	Sterimol/B3: 4.55535
Sterimol/B4: 7.32173	Sterimol/L: 14.4889

Surface and Volume Properties
Accessible surface: 500.358	Positive charged surface: 290.896	Negative charged surface: 209.462	Volume: 248
Hydrophobic surface: 348.675	Hydrophilic surface: 151.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.