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MMsINC code: MMs02963828

Type: Neutral
Formula: C₂₀H₁₁Br₃N₂O₃

SMILES:

Brc1c(O)c(cc(Br)c1O)\C=N\c1cc2nc(oc2cc1)-c1cc(Br)ccc1

InChI:

InChI=1/C20H11Br3N2O3/c21-12-3-1-2-10(6-12)20-25-15-8-13(4-5-16(15)28-20)24-9-11-7-14(22)19(27)17(23)18(11)26/h1-9,26-27H/b24-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8299 kcal/mol

Physical Properties
Molecular Weight: 567.031 g/mol	logS: -9.17256	SlogP: 6.9441	Reactive groups: 0

Topological Properties
Globularity: 0.0147418	Sterimol/B1: 3.47086	Sterimol/B2: 3.91409	Sterimol/B3: 4.03843
Sterimol/B4: 6.21825	Sterimol/L: 20.5686

Surface and Volume Properties
Accessible surface: 700.531	Positive charged surface: 267.94	Negative charged surface: 432.59	Volume: 388.375
Hydrophobic surface: 585.452	Hydrophilic surface: 115.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.