MMsINC Database Search


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MMsINC code: MMs02954492

Type: Neutral
Formula: C₁₄H₇BrClF₄NO₂

SMILES:

Brc1cc(Cl)c(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)cc1

InChI:

InChI=1/C14H7BrClF4NO2/c1-23-13-11(19)9(17)8(10(18)12(13)20)14(22)21-7-3-2-5(15)4-6(7)16/h2-4H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2157 kcal/mol

Physical Properties
Molecular Weight: 412.564 g/mol	logS: -6.40985	SlogP: 4.9198	Reactive groups: 0

Topological Properties
Globularity: 0.0514924	Sterimol/B1: 2.49338	Sterimol/B2: 4.13341	Sterimol/B3: 4.17107
Sterimol/B4: 4.39082	Sterimol/L: 17.694

Surface and Volume Properties
Accessible surface: 545.277	Positive charged surface: 203.516	Negative charged surface: 341.762	Volume: 279.25
Hydrophobic surface: 502.483	Hydrophilic surface: 42.794

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.