MMsINC Database Search


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MMsINC code: MMs00867250

Type: Neutral
Formula: C₁₃H₉BrINO

SMILES:

Ic1ccccc1C(=O)Nc1ccc(Br)cc1

InChI:

InChI=1/C13H9BrINO/c14-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)15/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7943 kcal/mol

Physical Properties
Molecular Weight: 402.029 g/mol	logS: -5.43678	SlogP: 4.306	Reactive groups: 0

Topological Properties
Globularity: 0.0153718	Sterimol/B1: 2.34652	Sterimol/B2: 2.47737	Sterimol/B3: 3.29097
Sterimol/B4: 6.84832	Sterimol/L: 15.7212

Surface and Volume Properties
Accessible surface: 488.672	Positive charged surface: 174.657	Negative charged surface: 314.016	Volume: 257.25
Hydrophobic surface: 467.238	Hydrophilic surface: 21.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.