MMsINC Database Search


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MMsINC code: MMs00002585

Type: Neutral
Formula: C₉H₅Br₂NO

SMILES:

Brc1cc(Br)c2c(nccc2)c1O

InChI:

InChI=1/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.056 kcal/mol

Physical Properties
Molecular Weight: 302.953 g/mol	logS: -3.79225	SlogP: 3.4654	Reactive groups: 0

Topological Properties
Globularity: 0.00687806	Sterimol/B1: 2.28137	Sterimol/B2: 2.32122	Sterimol/B3: 4.19553
Sterimol/B4: 5.60406	Sterimol/L: 11.4919

Surface and Volume Properties
Accessible surface: 389.188	Positive charged surface: 142.425	Negative charged surface: 241.227	Volume: 192
Hydrophobic surface: 328.605	Hydrophilic surface: 60.583

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.