MMsINC Database Search


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MMsINC code: MMs00289642

Type: Neutral
Formula: C₂₀H₁₄BrClN₂O

SMILES:

Brc1ccc(N2C(Nc3c(cccc3)C2=O)c2ccccc2Cl)cc1

InChI:

InChI=1/C20H14BrClN2O/c21-13-9-11-14(12-10-13)24-19(15-5-1-3-7-17(15)22)23-18-8-4-2-6-16(18)20(24)25/h1-12,19,23H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.412 kcal/mol

Physical Properties
Molecular Weight: 413.702 g/mol	logS: -6.66749	SlogP: 5.9691	Reactive groups: 0

Topological Properties
Globularity: 0.226515	Sterimol/B1: 2.48863	Sterimol/B2: 3.227	Sterimol/B3: 5.55893
Sterimol/B4: 7.51663	Sterimol/L: 15.6791

Surface and Volume Properties
Accessible surface: 564.367	Positive charged surface: 240.257	Negative charged surface: 324.11	Volume: 339.5
Hydrophobic surface: 524.001	Hydrophilic surface: 40.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.