MMsINC Database Search


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MMsINC code: MMs02726778

Type: Neutral
Formula: C₁₃H₁₀Br₂N₂O

SMILES:

Brc1ccc(Br)cc1C(=O)NCc1cccnc1

InChI:

InChI=1/C13H10Br2N2O/c14-10-3-4-12(15)11(6-10)13(18)17-8-9-2-1-5-16-7-9/h1-7H,8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.855 kcal/mol

Physical Properties
Molecular Weight: 370.044 g/mol	logS: -4.22155	SlogP: 3.803	Reactive groups: 0

Topological Properties
Globularity: 0.0617125	Sterimol/B1: 2.5763	Sterimol/B2: 4.65501	Sterimol/B3: 5.09143
Sterimol/B4: 5.77277	Sterimol/L: 14.2505

Surface and Volume Properties
Accessible surface: 511.798	Positive charged surface: 229.896	Negative charged surface: 281.903	Volume: 266
Hydrophobic surface: 462.594	Hydrophilic surface: 49.204

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.