MMsINC Database Search


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MMsINC code: MMs00597351

Type: Neutral
Formula: C₁₃H₉BrClNO

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccccc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5374 kcal/mol

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

Topological Properties
Globularity: 0.0119953	Sterimol/B1: 2.46941	Sterimol/B2: 2.56974	Sterimol/B3: 3.12846
Sterimol/B4: 6.32776	Sterimol/L: 14.2465

Surface and Volume Properties
Accessible surface: 473.17	Positive charged surface: 171.663	Negative charged surface: 301.507	Volume: 242.375
Hydrophobic surface: 442.827	Hydrophilic surface: 30.343

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

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Ions/Tautomers related molecules: no related molecules available.