MMsINC Database Search


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MMsINC code: MMs00682040

Type: Neutral
Formula: C₁₄H₈BrClN₂O₂

SMILES:

Brc1cc2c(NC(=O)N(C2=O)c2cc(Cl)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4655 kcal/mol

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

Topological Properties
Globularity: 0.0879373	Sterimol/B1: 2.42664	Sterimol/B2: 4.44446	Sterimol/B3: 4.58482
Sterimol/B4: 5.93018	Sterimol/L: 14.6706

Surface and Volume Properties
Accessible surface: 498.762	Positive charged surface: 183.902	Negative charged surface: 314.86	Volume: 261.75
Hydrophobic surface: 406.986	Hydrophilic surface: 91.776

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.