MMsINC Database Search


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MMsINC code: MMs00636969

Type: Neutral
Formula: C₁₃H₉BrINO

SMILES:

Ic1ccccc1NC(=O)c1ccc(Br)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7094 kcal/mol

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

Topological Properties
Globularity: 0.0151841	Sterimol/B1: 2.20281	Sterimol/B2: 2.52773	Sterimol/B3: 3.40049
Sterimol/B4: 6.73874	Sterimol/L: 15.7224

Surface and Volume Properties
Accessible surface: 488.347	Positive charged surface: 165.497	Negative charged surface: 322.85	Volume: 255.875
Hydrophobic surface: 457.965	Hydrophilic surface: 30.382

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.