MMsINC Database Search


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MMsINC code: MMs00724450

Type: Neutral
Formula: C₁₃H₇BrCl₂N₂O₄

SMILES:

Brc1cc(C(=O)Nc2ccc(Cl)cc2Cl)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C13H7BrCl2N2O4/c14-6-3-8(12(19)11(4-6)18(21)22)13(20)17-10-2-1-7(15)5-9(10)16/h1-5,19H,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6899 kcal/mol

Physical Properties
Molecular Weight: 406.019 g/mol	logS: -6.34212	SlogP: 4.622	Reactive groups: 0

Topological Properties
Globularity: 0.0152674	Sterimol/B1: 2.2174	Sterimol/B2: 3.05073	Sterimol/B3: 3.46247
Sterimol/B4: 7.21215	Sterimol/L: 16.4901

Surface and Volume Properties
Accessible surface: 536.461	Positive charged surface: 146.481	Negative charged surface: 389.98	Volume: 281.125
Hydrophobic surface: 402.508	Hydrophilic surface: 133.953

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.