MMsINC Database Search


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MMsINC code: MMs02990317

Type: Neutral
Formula: C₁₄H₁₁Br₂NO₂

SMILES:

Brc1cc(NC(=O)c2cc(ccc2)C)cc(Br)c1O

InChI:

InChI=1/C14H11Br2NO2/c1-8-3-2-4-9(5-8)14(19)17-10-6-11(15)13(18)12(16)7-10/h2-7,18H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8923 kcal/mol

Physical Properties
Molecular Weight: 385.055 g/mol	logS: -5.64762	SlogP: 4.47792	Reactive groups: 0

Topological Properties
Globularity: 0.0182931	Sterimol/B1: 2.97423	Sterimol/B2: 3.30502	Sterimol/B3: 3.84703
Sterimol/B4: 5.76634	Sterimol/L: 15.316

Surface and Volume Properties
Accessible surface: 528.841	Positive charged surface: 206.952	Negative charged surface: 321.89	Volume: 277.5
Hydrophobic surface: 457.663	Hydrophilic surface: 71.178

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.