MMsINC Database Search


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MMsINC code: MMs00124254

Type: Neutral
Formula: C₁₃H₉BrClNO

SMILES:

Brc1cc(NC(=O)c2ccc(Cl)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4759 kcal/mol

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

Topological Properties
Globularity: 0.0152268	Sterimol/B1: 2.097	Sterimol/B2: 2.64354	Sterimol/B3: 3.29731
Sterimol/B4: 6.12185	Sterimol/L: 15.4616

Surface and Volume Properties
Accessible surface: 476.207	Positive charged surface: 172.344	Negative charged surface: 303.864	Volume: 246
Hydrophobic surface: 439.069	Hydrophilic surface: 37.138

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.