MMsINC Database Search


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MMsINC code: MMs02273714

Type: Neutral
Formula: C₁₂H₁₁Br₂NO₂

SMILES:

Brc1cc(Br)c(OC)c(-c2[nH]ccc2)c1OC

InChI:

InChI=1/C12H11Br2NO2/c1-16-11-7(13)6-8(14)12(17-2)10(11)9-4-3-5-15-9/h3-6,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2411 kcal/mol

Physical Properties
Molecular Weight: 361.033 g/mol	logS: -4.50482	SlogP: 4.2239	Reactive groups: 0

Topological Properties
Globularity: 0.137467	Sterimol/B1: 2.34928	Sterimol/B2: 2.9203	Sterimol/B3: 3.50496
Sterimol/B4: 8.72555	Sterimol/L: 11.3195

Surface and Volume Properties
Accessible surface: 474.179	Positive charged surface: 240.309	Negative charged surface: 233.87	Volume: 260
Hydrophobic surface: 423.878	Hydrophilic surface: 50.301

Pharmacophoric Properties
Hydrogen bond donors: 1	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.