MMsINC Database Search


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MMsINC code: MMs02238628

Type: Neutral
Formula: C₉H₅Br₃N₂O

SMILES:

BrC(Br)(Br)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C9H5Br3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5315 kcal/mol

Physical Properties
Molecular Weight: 396.864 g/mol	logS: -5.58396	SlogP: 3.7184	Reactive groups: 0

Topological Properties
Globularity: 0.0397234	Sterimol/B1: 3.76995	Sterimol/B2: 3.77224	Sterimol/B3: 4.41682
Sterimol/B4: 5.02822	Sterimol/L: 11.9406

Surface and Volume Properties
Accessible surface: 443.1	Positive charged surface: 116.676	Negative charged surface: 326.424	Volume: 235.25
Hydrophobic surface: 166.164	Hydrophilic surface: 276.936

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.