MMsINC Database Search


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MMsINC code: MMs00184309

Type: Neutral
Formula: C₁₅H₁₀Br₂N₂O₂

SMILES:

Brc1cc(Br)cc(C(=O)Nc2ccc(cc2)CC#N)c1O

InChI:

InChI=1/C15H10Br2N2O2/c16-10-7-12(14(20)13(17)8-10)15(21)19-11-3-1-9(2-4-11)5-6-18/h1-4,7-8,20H,5H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2455 kcal/mol

Physical Properties
Molecular Weight: 410.065 g/mol	logS: -5.5861	SlogP: 4.23555	Reactive groups: 0

Topological Properties
Globularity: 0.0233691	Sterimol/B1: 2.097	Sterimol/B2: 4.23597	Sterimol/B3: 4.37606
Sterimol/B4: 5.5425	Sterimol/L: 16.7497

Surface and Volume Properties
Accessible surface: 564.654	Positive charged surface: 221.777	Negative charged surface: 342.877	Volume: 296.625
Hydrophobic surface: 421.738	Hydrophilic surface: 142.916

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.