MMsINC Database Search


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

MMsINC code: MMs03385110

Type: Neutral
Formula: C₁₃H₉ClN₂O₄

SMILES:

Clc1cc(NC(=O)c2cccc([N+](=O)[O-])c2O)ccc1

InChI:

InChI=1/C13H9ClN2O4/c14-8-3-1-4-9(7-8)15-13(18)10-5-2-6-11(12(10)17)16(19)20/h1-7,17H,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0838 kcal/mol

Physical Properties
Molecular Weight: 292.678 g/mol	logS: -4.51744	SlogP: 3.2061	Reactive groups: 0

Topological Properties
Globularity: 0.0154825	Sterimol/B1: 2.097	Sterimol/B2: 3.34291	Sterimol/B3: 3.53148
Sterimol/B4: 5.82324	Sterimol/L: 15.3043

Surface and Volume Properties
Accessible surface: 477.868	Positive charged surface: 200.234	Negative charged surface: 277.634	Volume: 240
Hydrophobic surface: 337.432	Hydrophilic surface: 140.436

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.