MMsINC Database Search


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

MMsINC code: MMs01073797

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccc(O)cc1

InChI:

InChI=1/C13H10N2O4/c16-12-4-1-10(2-5-12)14-8-9-7-11(15(18)19)3-6-13(9)17/h1-8,16-17H/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9549 kcal/mol

Physical Properties
Molecular Weight: 258.233 g/mol	logS: -3.37595	SlogP: 2.7566	Reactive groups: 0

Topological Properties
Globularity: 0.0232048	Sterimol/B1: 2.19103	Sterimol/B2: 2.99912	Sterimol/B3: 3.29844
Sterimol/B4: 5.68648	Sterimol/L: 15.8477

Surface and Volume Properties
Accessible surface: 470.822	Positive charged surface: 238.776	Negative charged surface: 232.046	Volume: 229.125
Hydrophobic surface: 287.167	Hydrophilic surface: 183.655

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.