MMsINC Database Search


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

MMsINC code: MMs02309012

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.437 kcal/mol

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

Topological Properties
Globularity: 0.0152936	Sterimol/B1: 2.50528	Sterimol/B2: 2.6477	Sterimol/B3: 4.73802
Sterimol/B4: 4.90755	Sterimol/L: 14.5518

Surface and Volume Properties
Accessible surface: 460.524	Positive charged surface: 215.801	Negative charged surface: 244.723	Volume: 226
Hydrophobic surface: 301.676	Hydrophilic surface: 158.848

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.