MMsINC Database Search


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MMsINC code: MMs02753181

Type: Ionized
Formula: C₁₆H₇BrCl₂NO₂-

SMILES:

Brc1cc2c(nc(cc2C(=O)[O-])-c2cc(Cl)c(Cl)cc2)cc1

InChI:

InChI=1/C16H8BrCl2NO2/c17-9-2-4-14-10(6-9)11(16(21)22)7-15(20-14)8-1-3-12(18)13(19)5-8/h1-7H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3931 kcal/mol

Physical Properties
Molecular Weight: 396.047 g/mol	logS: -7.15742	SlogP: 4.3346	Reactive groups: 0

Topological Properties
Globularity: 0.0216867	Sterimol/B1: 2.4906	Sterimol/B2: 3.20355	Sterimol/B3: 3.68631
Sterimol/B4: 6.74593	Sterimol/L: 16.9551

Surface and Volume Properties
Accessible surface: 537.874	Positive charged surface: 143.116	Negative charged surface: 386.085	Volume: 293.625
Hydrophobic surface: 440.352	Hydrophilic surface: 97.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02753180
PUBCHEM-ZINC00999570