MMsINC Database Search


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

MMsINC code: MMs01291510

Type: Neutral
Formula: C₁₃H₁₀N₂O₅

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H10N2O5/c16-14(17)11-3-1-10(2-4-11)9-20-13-7-5-12(6-8-13)15(18)19/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4426 kcal/mol

Physical Properties
Molecular Weight: 274.232 g/mol	logS: -4.78362	SlogP: 3.3484	Reactive groups: 0

Topological Properties
Globularity: 0.0593369	Sterimol/B1: 2.42025	Sterimol/B2: 3.19421	Sterimol/B3: 4.23406
Sterimol/B4: 4.81607	Sterimol/L: 16.8674

Surface and Volume Properties
Accessible surface: 481.709	Positive charged surface: 190.141	Negative charged surface: 291.567	Volume: 235.25
Hydrophobic surface: 309.886	Hydrophilic surface: 171.823

Pharmacophoric Properties
Hydrogen bond donors: 0	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.