MMsINC Database Search


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MMsINC code: MMs00606163

Type: Neutral
Formula: C₁₃H₈BrCl₂NO

SMILES:

Brc1cc(NC(=O)c2cccc(Cl)c2Cl)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7813 kcal/mol

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

Topological Properties
Globularity: 0.0166456	Sterimol/B1: 2.27738	Sterimol/B2: 2.70869	Sterimol/B3: 3.39915
Sterimol/B4: 6.09943	Sterimol/L: 14.4047

Surface and Volume Properties
Accessible surface: 490.224	Positive charged surface: 165.462	Negative charged surface: 324.762	Volume: 258.625
Hydrophobic surface: 462.355	Hydrophilic surface: 27.869

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

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Ions/Tautomers related molecules: no related molecules available.