MMsINC Database Search


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MMsINC code: MMs03783146

Type: Neutral
Formula: C₁₃H₈BrCl₂NO₂

SMILES:

Brc1cc(C(=O)Nc2ccc(Cl)cc2Cl)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9973 kcal/mol

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

Topological Properties
Globularity: 0.0179332	Sterimol/B1: 2.24755	Sterimol/B2: 3.05646	Sterimol/B3: 3.40306
Sterimol/B4: 6.52046	Sterimol/L: 15.4296

Surface and Volume Properties
Accessible surface: 507.998	Positive charged surface: 165.405	Negative charged surface: 342.594	Volume: 263.125
Hydrophobic surface: 440.697	Hydrophilic surface: 67.301

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.