MMsINC Database Search


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MMsINC code: MMs03189241

Type: Neutral
Formula: C₁₈H₁₃Br₂NO₂

SMILES:

Brc1cc(ccc1O)C(c1cc(Br)c(O)cc1)c1ncccc1

InChI:

InChI=1/C18H13Br2NO2/c19-13-9-11(4-6-16(13)22)18(15-3-1-2-8-21-15)12-5-7-17(23)14(20)10-12/h1-10,18,22-23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.774 kcal/mol

Physical Properties
Molecular Weight: 435.115 g/mol	logS: -5.18193	SlogP: 5.198	Reactive groups: 0

Topological Properties
Globularity: 0.216747	Sterimol/B1: 3.57514	Sterimol/B2: 3.94661	Sterimol/B3: 5.32753
Sterimol/B4: 9.7458	Sterimol/L: 12.9068

Surface and Volume Properties
Accessible surface: 574.482	Positive charged surface: 257.228	Negative charged surface: 317.254	Volume: 323.75
Hydrophobic surface: 477.612	Hydrophilic surface: 96.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.