MMsINC Database Search


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

MMsINC code: MMs00124724

Type: Neutral
Formula: C₁₃H₉BrClNO

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(Cl)ccc1

InChI:

InChI=1/C13H9BrClNO/c14-10-6-4-9(5-7-10)13(17)16-12-3-1-2-11(15)8-12/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0422 kcal/mol

Physical Properties
Molecular Weight: 310.578 g/mol	logS: -5.17955	SlogP: 4.3548	Reactive groups: 0

Topological Properties
Globularity: 0.0149971	Sterimol/B1: 2.097	Sterimol/B2: 2.6465	Sterimol/B3: 3.15711
Sterimol/B4: 5.85868	Sterimol/L: 15.7345

Surface and Volume Properties
Accessible surface: 475.731	Positive charged surface: 172.683	Negative charged surface: 303.048	Volume: 244.625
Hydrophobic surface: 438.592	Hydrophilic surface: 37.139

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.