MMsINC Database Search


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MMsINC code: MMs01973428

Type: Neutral
Formula: C₈H₇Br₂NO₂

SMILES:

Brc1cc(NC(=O)C)cc(Br)c1O

InChI:

InChI=1/C8H7Br2NO2/c1-4(12)11-5-2-6(9)8(13)7(10)3-5/h2-3,13H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2549 kcal/mol

Physical Properties
Molecular Weight: 308.957 g/mol	logS: -3.41316	SlogP: 2.8756	Reactive groups: 0

Topological Properties
Globularity: 0.0243801	Sterimol/B1: 2.50072	Sterimol/B2: 2.53095	Sterimol/B3: 4.7727
Sterimol/B4: 5.14622	Sterimol/L: 11.6437

Surface and Volume Properties
Accessible surface: 415.249	Positive charged surface: 155.291	Negative charged surface: 259.958	Volume: 200.5
Hydrophobic surface: 329.391	Hydrophilic surface: 85.858

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.