MMsINC Database Search


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MMsINC code: MMs02157645

Type: Neutral
Formula: C₁₃H₈BrCl₂NO₂

SMILES:

Brc1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5818 kcal/mol

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

Topological Properties
Globularity: 0.0169159	Sterimol/B1: 2.89676	Sterimol/B2: 2.90415	Sterimol/B3: 4.90391
Sterimol/B4: 5.18375	Sterimol/L: 14.2956

Surface and Volume Properties
Accessible surface: 518.097	Positive charged surface: 168.942	Negative charged surface: 349.156	Volume: 263.25
Hydrophobic surface: 444.459	Hydrophilic surface: 73.638

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.