MMsINC Database Search


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MMsINC code: MMs03323402

Type: Neutral
Formula: C₁₆H₁₂BrClN₂O₂

SMILES:

Brc1ccc2[nH]c(\C=N\c3ccccc3OC)c(O)c2c1Cl

InChI:

InChI=1/C16H12BrClN2O2/c1-22-13-5-3-2-4-10(13)19-8-12-16(21)14-11(20-12)7-6-9(17)15(14)18/h2-8,20-21H,1H3/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3141 kcal/mol

Physical Properties
Molecular Weight: 379.641 g/mol	logS: -5.26555	SlogP: 5.0486	Reactive groups: 0

Topological Properties
Globularity: 0.0446594	Sterimol/B1: 2.31865	Sterimol/B2: 2.44485	Sterimol/B3: 4.43854
Sterimol/B4: 7.14865	Sterimol/L: 16.7396

Surface and Volume Properties
Accessible surface: 563.546	Positive charged surface: 295.341	Negative charged surface: 262.228	Volume: 298.5
Hydrophobic surface: 480.958	Hydrophilic surface: 82.588

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.