MMsINC Database Search


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MMsINC code: MMs00739477

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)=116.057 kcal/mol

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

Topological Properties
Globularity: 0.0111913	Sterimol/B1: 2.69255	Sterimol/B2: 2.79663	Sterimol/B3: 3.78604
Sterimol/B4: 6.00383	Sterimol/L: 18.74

Surface and Volume Properties
Accessible surface: 592.822	Positive charged surface: 254.618	Negative charged surface: 338.203	Volume: 315.375
Hydrophobic surface: 478.917	Hydrophilic surface: 113.905

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.