MMsINC Database Search


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MMsINC code: MMs03168602

Type: Neutral
Formula: C₁₀H₆Br₃NO

SMILES:

BrC(Br)(Br)c1nc2c(cccc2)c(O)c1

InChI:

InChI=1/C10H6Br3NO/c11-10(12,13)9-5-8(15)6-3-1-2-4-7(6)14-9/h1-5H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6768 kcal/mol

Physical Properties
Molecular Weight: 395.876 g/mol	logS: -5.13046	SlogP: 4.5469	Reactive groups: 0

Topological Properties
Globularity: 0.0441876	Sterimol/B1: 3.11393	Sterimol/B2: 4.07558	Sterimol/B3: 4.58213
Sterimol/B4: 4.8237	Sterimol/L: 12.1692

Surface and Volume Properties
Accessible surface: 449.173	Positive charged surface: 129.232	Negative charged surface: 314.406	Volume: 236.5
Hydrophobic surface: 180.432	Hydrophilic surface: 268.741

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.