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MMsINC code: MMs02790686

Type: Neutral
Formula: C₁₂H₇Br₃N₂O

SMILES:

Brc1cc(Br)cc(\C=N\c2ncc(Br)cc2)c1O

InChI:

InChI=1/C12H7Br3N2O/c13-8-1-2-11(17-6-8)16-5-7-3-9(14)4-10(15)12(7)18/h1-6,18H/b16-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6166 kcal/mol

Physical Properties
Molecular Weight: 434.913 g/mol	logS: -5.27196	SlogP: 4.8253	Reactive groups: 0

Topological Properties
Globularity: 0.0021773	Sterimol/B1: 2.25608	Sterimol/B2: 2.25847	Sterimol/B3: 4.16633
Sterimol/B4: 5.74537	Sterimol/L: 15.9692

Surface and Volume Properties
Accessible surface: 527.197	Positive charged surface: 180.37	Negative charged surface: 346.827	Volume: 279.125
Hydrophobic surface: 467.733	Hydrophilic surface: 59.464

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.