MMsINC Database Search


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MMsINC code: MMs00910072

Type: Neutral
Formula: C₁₅H₁₃Br₂NO₂

SMILES:

Brc1cc2OCCOc2cc1NCc1ccc(Br)cc1

InChI:

InChI=1/C15H13Br2NO2/c16-11-3-1-10(2-4-11)9-18-13-8-15-14(7-12(13)17)19-5-6-20-15/h1-4,7-8,18H,5-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0611 kcal/mol

Physical Properties
Molecular Weight: 399.082 g/mol	logS: -5.37962	SlogP: 4.8613	Reactive groups: 0

Topological Properties
Globularity: 0.0579054	Sterimol/B1: 2.43434	Sterimol/B2: 3.32309	Sterimol/B3: 4.8084
Sterimol/B4: 6.1721	Sterimol/L: 17.7274

Surface and Volume Properties
Accessible surface: 558.252	Positive charged surface: 267.735	Negative charged surface: 290.517	Volume: 294.875
Hydrophobic surface: 531.056	Hydrophilic surface: 27.196

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.