MMsINC Database Search


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MMsINC code: MMs02720353

Type: Neutral
Formula: C₁₃H₈BrCl₂NO₂

SMILES:

Brc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2O)cc1

InChI:

InChI=1/C13H8BrCl2NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.13 kcal/mol

Physical Properties
Molecular Weight: 361.022 g/mol	logS: -5.55189	SlogP: 4.7138	Reactive groups: 0

Topological Properties
Globularity: 0.0245793	Sterimol/B1: 2.11256	Sterimol/B2: 3.22487	Sterimol/B3: 3.32326
Sterimol/B4: 5.98463	Sterimol/L: 15.9289

Surface and Volume Properties
Accessible surface: 511.559	Positive charged surface: 168.754	Negative charged surface: 342.805	Volume: 263.375
Hydrophobic surface: 443.338	Hydrophilic surface: 68.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.