MMsINC Database Search


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MMsINC code: MMs00709576

Type: Neutral
Formula: C₂₀H₁₃BrCl₂N₂O

SMILES:

Brc1ccc(cc1)C1Nc2c(cccc2)C(=O)N1c1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C20H13BrCl2N2O/c21-13-7-5-12(6-8-13)19-24-18-4-2-1-3-15(18)20(26)25(19)14-9-10-16(22)17(23)11-14/h1-11,19,24H/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.28 kcal/mol

Physical Properties
Molecular Weight: 448.147 g/mol	logS: -7.40178	SlogP: 6.6225	Reactive groups: 0

Topological Properties
Globularity: 0.222153	Sterimol/B1: 2.097	Sterimol/B2: 2.59743	Sterimol/B3: 5.79554
Sterimol/B4: 10.08	Sterimol/L: 15.3944

Surface and Volume Properties
Accessible surface: 608.019	Positive charged surface: 222.048	Negative charged surface: 385.971	Volume: 354.5
Hydrophobic surface: 562.513	Hydrophilic surface: 45.506

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.