MMsINC Database Search


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MMsINC code: MMs00529955

Type: Neutral
Formula: C₂₀H₁₄BrClN₂O

SMILES:

Brc1ccc(N2C(Nc3c(cccc3)C2=O)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C20H14BrClN2O/c21-14-7-11-16(12-8-14)24-19(13-5-9-15(22)10-6-13)23-18-4-2-1-3-17(18)20(24)25/h1-12,19,23H/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.989 kcal/mol

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

Topological Properties
Globularity: 0.215071	Sterimol/B1: 2.097	Sterimol/B2: 2.56606	Sterimol/B3: 5.10892
Sterimol/B4: 9.79531	Sterimol/L: 15.6813

Surface and Volume Properties
Accessible surface: 589.94	Positive charged surface: 237.953	Negative charged surface: 351.987	Volume: 339.75
Hydrophobic surface: 544.255	Hydrophilic surface: 45.685

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.