MMsINC Database Search


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MMsINC code: MMs00724468

Type: Neutral
Formula: C₁₃H₇BrCl₂N₂O₄

SMILES:

Brc1cc([N+](=O)[O-])cc(C(=O)Nc2cc(Cl)ccc2Cl)c1O

InChI:

InChI=1/C13H7BrCl2N2O4/c14-9-5-7(18(21)22)4-8(12(9)19)13(20)17-11-3-6(15)1-2-10(11)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)=93.4377 kcal/mol

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

Topological Properties
Globularity: 0.0186336	Sterimol/B1: 3.02908	Sterimol/B2: 3.11998	Sterimol/B3: 5.0362
Sterimol/B4: 5.1493	Sterimol/L: 14.5232

Surface and Volume Properties
Accessible surface: 536.446	Positive charged surface: 141.718	Negative charged surface: 394.728	Volume: 282.875
Hydrophobic surface: 394.474	Hydrophilic surface: 141.972

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.