MMsINC Database Search


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MMsINC code: MMs00183004

Type: Neutral
Formula: C₁₇H₁₄Br₂N₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(Br)cc2)cc1

InChI:

InChI=1/C17H14Br2N2O2/c18-12-1-5-14(6-2-12)20-17(23)11-9-16(22)21(10-11)15-7-3-13(19)4-8-15/h1-8,11H,9-10H2,(H,20,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8454 kcal/mol

Physical Properties
Molecular Weight: 438.119 g/mol	logS: -5.44543	SlogP: 4.2032	Reactive groups: 0

Topological Properties
Globularity: 0.0836296	Sterimol/B1: 3.38333	Sterimol/B2: 4.02072	Sterimol/B3: 4.47648
Sterimol/B4: 5.74148	Sterimol/L: 17.8483

Surface and Volume Properties
Accessible surface: 594.808	Positive charged surface: 245.353	Negative charged surface: 349.455	Volume: 324.875
Hydrophobic surface: 530.512	Hydrophilic surface: 64.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.