MMsINC Database Search


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MMsINC code: MMs00873755

Type: Neutral
Formula: C₁₄H₇BrCl₂N₂O₂

SMILES:

Brc1cc2c(NC(=O)N(C2=O)c2cc(Cl)c(Cl)cc2)cc1

InChI:

InChI=1/C14H7BrCl2N2O2/c15-7-1-4-12-9(5-7)13(20)19(14(21)18-12)8-2-3-10(16)11(17)6-8/h1-6H,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.637 kcal/mol

Physical Properties
Molecular Weight: 386.032 g/mol	logS: -6.21474	SlogP: 4.9482	Reactive groups: 0

Topological Properties
Globularity: 0.0857776	Sterimol/B1: 2.44477	Sterimol/B2: 4.23259	Sterimol/B3: 4.82154
Sterimol/B4: 5.91442	Sterimol/L: 15.8709

Surface and Volume Properties
Accessible surface: 516.987	Positive charged surface: 166.936	Negative charged surface: 350.051	Volume: 276.875
Hydrophobic surface: 426.116	Hydrophilic surface: 90.871

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.