MMsINC Database Search


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MMsINC code: MMs00758891

Type: Neutral
Formula: C₁₃H₉BrClNO

SMILES:

Brc1ccc(NC(=O)c2ccccc2Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.418 kcal/mol

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

Topological Properties
Globularity: 0.0150209	Sterimol/B1: 2.3267	Sterimol/B2: 2.47434	Sterimol/B3: 2.94517
Sterimol/B4: 6.1948	Sterimol/L: 15.7225

Surface and Volume Properties
Accessible surface: 472.13	Positive charged surface: 179.796	Negative charged surface: 292.334	Volume: 243.125
Hydrophobic surface: 446.012	Hydrophilic surface: 26.118

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.