MMsINC Database Search


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MMsINC code: MMs03909547

Type: Neutral
Formula: C₁₆H₁₂Br₂N₂O₂

SMILES:

Brc1cc(C(=O)N\N=C\C(\Br)=C/c2ccccc2)c(O)cc1

InChI:

InChI=1/C16H12Br2N2O2/c17-12-6-7-15(21)14(9-12)16(22)20-19-10-13(18)8-11-4-2-1-3-5-11/h1-10,21H,(H,20,22)/b13-8+,19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.033 kcal/mol

Physical Properties
Molecular Weight: 424.092 g/mol	logS: -5.93149	SlogP: 4.4152	Reactive groups: 0

Topological Properties
Globularity: 0.0201593	Sterimol/B1: 2.7383	Sterimol/B2: 3.03592	Sterimol/B3: 3.80503
Sterimol/B4: 8.56972	Sterimol/L: 15.9283

Surface and Volume Properties
Accessible surface: 594.686	Positive charged surface: 232.395	Negative charged surface: 362.291	Volume: 317.25
Hydrophobic surface: 497.161	Hydrophilic surface: 97.525

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.