MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02726776

Type: Neutral
Formula: C₁₃H₉Br₂NO₂

SMILES:

Brc1ccc(Br)cc1C(=O)Nc1ccccc1O

InChI:

InChI=1/C13H9Br2NO2/c14-8-5-6-10(15)9(7-8)13(18)16-11-3-1-2-4-12(11)17/h1-7,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6366 kcal/mol

Physical Properties
Molecular Weight: 371.028 g/mol	logS: -5.1737	SlogP: 4.1695	Reactive groups: 0

Topological Properties
Globularity: 0.0233797	Sterimol/B1: 2.55833	Sterimol/B2: 3.39643	Sterimol/B3: 3.86077
Sterimol/B4: 6.43915	Sterimol/L: 14.2398

Surface and Volume Properties
Accessible surface: 495.535	Positive charged surface: 189.306	Negative charged surface: 306.229	Volume: 257.625
Hydrophobic surface: 430.61	Hydrophilic surface: 64.925

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.