MMsINC Database Search


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MMsINC code: MMs00692318

Type: Neutral
Formula: C₁₄H₁₁BrINO

SMILES:

Ic1cc(C)c(NC(=O)c2ccccc2Br)cc1

InChI:

InChI=1/C14H11BrINO/c1-9-8-10(16)6-7-13(9)17-14(18)11-4-2-3-5-12(11)15/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1718 kcal/mol

Physical Properties
Molecular Weight: 416.056 g/mol	logS: -5.59725	SlogP: 4.61442	Reactive groups: 0

Topological Properties
Globularity: 0.018575	Sterimol/B1: 2.02979	Sterimol/B2: 2.63613	Sterimol/B3: 2.89313
Sterimol/B4: 7.48126	Sterimol/L: 15.9964

Surface and Volume Properties
Accessible surface: 509.812	Positive charged surface: 190.906	Negative charged surface: 318.906	Volume: 273.875
Hydrophobic surface: 493.371	Hydrophilic surface: 16.441

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.