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MMsINC code: MMs02918845

Type: Ionized
Formula: C₁₃H₁₁BrN₃O₃-

SMILES:

Brc1c(n(nc1C(=O)Nc1ccc(cc1)C(=O)[O-])C)C

InChI:

InChI=1/C13H12BrN3O3/c1-7-10(14)11(16-17(7)2)12(18)15-9-5-3-8(4-6-9)13(19)20/h3-6H,1-2H3,(H,15,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4784 kcal/mol

Physical Properties
Molecular Weight: 337.153 g/mol	logS: -3.47147	SlogP: 1.46602	Reactive groups: 0

Topological Properties
Globularity: 0.00621497	Sterimol/B1: 2.44745	Sterimol/B2: 2.44813	Sterimol/B3: 4.73353
Sterimol/B4: 4.98757	Sterimol/L: 16.1593

Surface and Volume Properties
Accessible surface: 514.394	Positive charged surface: 247.156	Negative charged surface: 267.238	Volume: 264.375
Hydrophobic surface: 366.082	Hydrophilic surface: 148.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02918844
PUBCHEM-ZINC02762019