MMsINC Database Search


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MMsINC code: MMs00278305

Type: Neutral
Formula: C₁₉H₁₄BrClN₂O

SMILES:

Brc1cc(C(=O)Nc2ccc(cc2)Cc2ccncc2)c(Cl)cc1

InChI:

InChI=1/C19H14BrClN2O/c20-15-3-6-18(21)17(12-15)19(24)23-16-4-1-13(2-5-16)11-14-7-9-22-10-8-14/h1-10,12H,11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6393 kcal/mol

Physical Properties
Molecular Weight: 401.691 g/mol	logS: -6.03779	SlogP: 5.34057	Reactive groups: 0

Topological Properties
Globularity: 0.0620115	Sterimol/B1: 3.26298	Sterimol/B2: 3.59042	Sterimol/B3: 4.72537
Sterimol/B4: 6.51702	Sterimol/L: 17.1333

Surface and Volume Properties
Accessible surface: 603.609	Positive charged surface: 297.961	Negative charged surface: 305.648	Volume: 333.25
Hydrophobic surface: 559.799	Hydrophilic surface: 43.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.