MMsINC Database Search


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

MMsINC code: MMs00336223

Type: Neutral
Formula: C₁₃H₁₁N₃O₄

SMILES:

O=[N+]([O-])c1cc(NCc2ccccc2)ccc1[N+](=O)[O-]

InChI:

InChI=1/C13H11N3O4/c17-15(18)12-7-6-11(8-13(12)16(19)20)14-9-10-4-2-1-3-5-10/h1-8,14H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.299 kcal/mol

Physical Properties
Molecular Weight: 273.248 g/mol	logS: -4.5297	SlogP: 3.3815	Reactive groups: 0

Topological Properties
Globularity: 0.0633272	Sterimol/B1: 3.61344	Sterimol/B2: 3.65686	Sterimol/B3: 4.19419
Sterimol/B4: 4.53692	Sterimol/L: 15.5973

Surface and Volume Properties
Accessible surface: 484.451	Positive charged surface: 211.788	Negative charged surface: 272.664	Volume: 236.375
Hydrophobic surface: 321.972	Hydrophilic surface: 162.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.