MMsINC Database Search


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

MMsINC code: MMs00756927

Type: Neutral
Formula: C₁₃H₉ClN₂O₃

SMILES:

Clc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H9ClN2O3/c14-12-4-2-1-3-11(12)13(17)15-9-5-7-10(8-6-9)16(18)19/h1-8H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9399 kcal/mol

Physical Properties
Molecular Weight: 276.679 g/mol	logS: -4.87939	SlogP: 3.5005	Reactive groups: 0

Topological Properties
Globularity: 0.0128063	Sterimol/B1: 2.34444	Sterimol/B2: 2.55262	Sterimol/B3: 2.9798
Sterimol/B4: 6.15941	Sterimol/L: 15.6979

Surface and Volume Properties
Accessible surface: 464.742	Positive charged surface: 186.109	Negative charged surface: 278.633	Volume: 232.25
Hydrophobic surface: 357.251	Hydrophilic surface: 107.491

Pharmacophoric Properties
Hydrogen bond donors: 1	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.