MMsINC Database Search


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MMsINC code: MMs00803380

Type: Neutral
Formula: C₁₅H₁₂BrClN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)NCC(=O)Nc1cc(Cl)ccc1

InChI:

InChI=1/C15H12BrClN2O2/c16-11-6-4-10(5-7-11)15(21)18-9-14(20)19-13-3-1-2-12(17)8-13/h1-8H,9H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2161 kcal/mol

Physical Properties
Molecular Weight: 367.63 g/mol	logS: -5.35212	SlogP: 3.471	Reactive groups: 0

Topological Properties
Globularity: 0.0143249	Sterimol/B1: 2.14162	Sterimol/B2: 2.67719	Sterimol/B3: 3.87901
Sterimol/B4: 5.88488	Sterimol/L: 19.0119

Surface and Volume Properties
Accessible surface: 573.869	Positive charged surface: 236.195	Negative charged surface: 337.675	Volume: 289.75
Hydrophobic surface: 482.147	Hydrophilic surface: 91.722

Pharmacophoric Properties
Hydrogen bond donors: 2	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.