MMsINC Database Search


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

MMsINC code: MMs00590928

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

Oc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9652 kcal/mol

Physical Properties
Molecular Weight: 258.233 g/mol	logS: -3.78315	SlogP: 2.5527	Reactive groups: 0

Topological Properties
Globularity: 0.0209872	Sterimol/B1: 2.21977	Sterimol/B2: 2.84482	Sterimol/B3: 3.143
Sterimol/B4: 5.81134	Sterimol/L: 15.2973

Surface and Volume Properties
Accessible surface: 456.438	Positive charged surface: 212.018	Negative charged surface: 244.421	Volume: 226.625
Hydrophobic surface: 295.559	Hydrophilic surface: 160.879

Pharmacophoric Properties
Hydrogen bond donors: 2	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.