MMsINC Database Search


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MMsINC code: MMs01613215

Type: Neutral
Formula: C₁₃H₉BrINO

SMILES:

Ic1cc(NC(=O)c2ccccc2Br)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1728 kcal/mol

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

Topological Properties
Globularity: 0.0204333	Sterimol/B1: 2.54711	Sterimol/B2: 2.98485	Sterimol/B3: 3.48329
Sterimol/B4: 6.57708	Sterimol/L: 14.248

Surface and Volume Properties
Accessible surface: 492.084	Positive charged surface: 175.383	Negative charged surface: 316.701	Volume: 258
Hydrophobic surface: 468.828	Hydrophilic surface: 23.256

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.