MMsINC Database Search


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MMsINC code: MMs01952506

Type: Neutral
Formula: C₁₃H₁₃BrN₂O₃

SMILES:

Brc1cc2c([nH]c(C(=O)NCC(OC)=O)c2C)cc1

InChI:

InChI=1/C13H13BrN2O3/c1-7-9-5-8(14)3-4-10(9)16-12(7)13(18)15-6-11(17)19-2/h3-5,16H,6H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.931 kcal/mol

Physical Properties
Molecular Weight: 325.162 g/mol	logS: -3.63286	SlogP: 2.14162	Reactive groups: 1

Topological Properties
Globularity: 0.00976381	Sterimol/B1: 1.969	Sterimol/B2: 2.38089	Sterimol/B3: 2.51153
Sterimol/B4: 7.3301	Sterimol/L: 18.0088

Surface and Volume Properties
Accessible surface: 518.584	Positive charged surface: 283.384	Negative charged surface: 229.799	Volume: 263
Hydrophobic surface: 405.921	Hydrophilic surface: 112.663

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.