MMsINC Database Search


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MMsINC code: MMs02110829

Type: Neutral
Formula: C₁₃H₁₁Br₂NO

SMILES:

Brc1cc(CNc2ccc(Br)cc2)c(O)cc1

InChI:

InChI=1/C13H11Br2NO/c14-10-1-4-12(5-2-10)16-8-9-7-11(15)3-6-13(9)17/h1-7,16-17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3581 kcal/mol

Physical Properties
Molecular Weight: 357.045 g/mol	logS: -4.76807	SlogP: 4.7957	Reactive groups: 0

Topological Properties
Globularity: 0.105182	Sterimol/B1: 2.4045	Sterimol/B2: 3.48141	Sterimol/B3: 4.75615
Sterimol/B4: 5.27396	Sterimol/L: 15.6988

Surface and Volume Properties
Accessible surface: 506.284	Positive charged surface: 196.728	Negative charged surface: 309.556	Volume: 262
Hydrophobic surface: 447.178	Hydrophilic surface: 59.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.