MMsINC Database Search


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MMsINC code: MMs01252749

Type: Neutral
Formula: C₁₄H₁₂BrClN₂O

SMILES:

Brc1cc(cnc1)C(=O)NCCc1ccc(Cl)cc1

InChI:

InChI=1/C14H12BrClN2O/c15-12-7-11(8-17-9-12)14(19)18-6-5-10-1-3-13(16)4-2-10/h1-4,7-9H,5-6H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9774 kcal/mol

Physical Properties
Molecular Weight: 339.62 g/mol	logS: -3.92692	SlogP: 3.46997	Reactive groups: 0

Topological Properties
Globularity: 0.0535047	Sterimol/B1: 2.4202	Sterimol/B2: 3.19848	Sterimol/B3: 4.22872
Sterimol/B4: 4.81892	Sterimol/L: 18.4756

Surface and Volume Properties
Accessible surface: 533.768	Positive charged surface: 249.268	Negative charged surface: 284.5	Volume: 274.75
Hydrophobic surface: 475.047	Hydrophilic surface: 58.721

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.