MMsINC Database Search


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MMsINC code: MMs03426366

Type: Neutral
Formula: C₁₄H₁₁Br₂NO₂

SMILES:

Brc1cc(ccc1OC)C(=O)Nc1ccc(Br)cc1

InChI:

InChI=1/C14H11Br2NO2/c1-19-13-7-2-9(8-12(13)16)14(18)17-11-5-3-10(15)4-6-11/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3014 kcal/mol

Physical Properties
Molecular Weight: 385.055 g/mol	logS: -5.58603	SlogP: 4.4725	Reactive groups: 0

Topological Properties
Globularity: 0.0147359	Sterimol/B1: 2.50331	Sterimol/B2: 3.02142	Sterimol/B3: 3.38348
Sterimol/B4: 5.71007	Sterimol/L: 17.8723

Surface and Volume Properties
Accessible surface: 532.756	Positive charged surface: 227.462	Negative charged surface: 305.294	Volume: 281
Hydrophobic surface: 493.078	Hydrophilic surface: 39.678

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.