MMsINC Database Search


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MMsINC code: MMs00682639

Type: Neutral
Formula: C₁₄H₈BrClN₂O₂

SMILES:

Brc1cc2c(NC(=O)N(C2=O)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C14H8BrClN2O2/c15-8-1-6-12-11(7-8)13(19)18(14(20)17-12)10-4-2-9(16)3-5-10/h1-7H,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7061 kcal/mol

Physical Properties
Molecular Weight: 351.587 g/mol	logS: -5.48045	SlogP: 4.2948	Reactive groups: 0

Topological Properties
Globularity: 0.0779009	Sterimol/B1: 2.42041	Sterimol/B2: 4.2512	Sterimol/B3: 4.7927
Sterimol/B4: 4.82473	Sterimol/L: 15.8738

Surface and Volume Properties
Accessible surface: 497.433	Positive charged surface: 183.777	Negative charged surface: 313.656	Volume: 262.875
Hydrophobic surface: 406.484	Hydrophilic surface: 90.949

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.