MMsINC Database Search


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MMsINC code: MMs00678402

Type: Neutral
Formula: C₁₆H₁₂BrClN₂O

SMILES:

Brc1cc2c(N(C)C(=O)CN=C2c2ccccc2Cl)cc1

InChI:

InChI=1/C16H12BrClN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.141 kcal/mol

Physical Properties
Molecular Weight: 363.642 g/mol	logS: -5.62208	SlogP: 3.9163	Reactive groups: 0

Topological Properties
Globularity: 0.218885	Sterimol/B1: 3.06809	Sterimol/B2: 3.85568	Sterimol/B3: 5.1818
Sterimol/B4: 7.62432	Sterimol/L: 12.7384

Surface and Volume Properties
Accessible surface: 509.507	Positive charged surface: 242.773	Negative charged surface: 266.734	Volume: 289.875
Hydrophobic surface: 461.549	Hydrophilic surface: 47.958

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.