MMsINC Database Search


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MMsINC code: MMs03707219

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₂

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NCC(=O)N)cc1

InChI:

InChI=1/C15H13BrN2O2/c16-11-6-7-13(18-9-14(17)19)12(8-11)15(20)10-4-2-1-3-5-10/h1-8,18H,9H2,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4474 kcal/mol

Physical Properties
Molecular Weight: 333.185 g/mol	logS: -4.6231	SlogP: 2.5773	Reactive groups: 0

Topological Properties
Globularity: 0.174763	Sterimol/B1: 3.16805	Sterimol/B2: 5.09566	Sterimol/B3: 5.33615
Sterimol/B4: 8.55853	Sterimol/L: 11.4097

Surface and Volume Properties
Accessible surface: 522.493	Positive charged surface: 249.52	Negative charged surface: 272.974	Volume: 273.875
Hydrophobic surface: 377.111	Hydrophilic surface: 145.382

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.