MMsINC Database Search


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MMsINC code: MMs01230569

Type: Neutral
Formula: C₁₃H₉BrClNO

SMILES:

Brc1cc(C(=O)Nc2ccccc2)c(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6875 kcal/mol

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

Topological Properties
Globularity: 0.0191687	Sterimol/B1: 2.84293	Sterimol/B2: 2.85187	Sterimol/B3: 4.74304
Sterimol/B4: 5.28413	Sterimol/L: 14.2473

Surface and Volume Properties
Accessible surface: 464.354	Positive charged surface: 177.969	Negative charged surface: 286.385	Volume: 240.5
Hydrophobic surface: 435.888	Hydrophilic surface: 28.466

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.