MMsINC Database Search


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

MMsINC code: MMs00597393

Type: Neutral
Formula: C₁₃H₈BrCl₂NO

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(Cl)ccc1Cl

InChI:

InChI=1/C13H8BrCl2NO/c14-9-3-1-8(2-4-9)13(18)17-12-7-10(15)5-6-11(12)16/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3998 kcal/mol

Physical Properties
Molecular Weight: 345.023 g/mol	logS: -5.91384	SlogP: 5.0082	Reactive groups: 0

Topological Properties
Globularity: 0.0151711	Sterimol/B1: 2.30949	Sterimol/B2: 3.06921	Sterimol/B3: 3.45364
Sterimol/B4: 6.23004	Sterimol/L: 15.7346

Surface and Volume Properties
Accessible surface: 495.622	Positive charged surface: 151.341	Negative charged surface: 344.282	Volume: 256.5
Hydrophobic surface: 463.722	Hydrophilic surface: 31.9

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.