MMsINC Database Search


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MMsINC code: MMs00804786

Type: Ionized
Formula: C₁₃H₈BrN₂O₃-

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H9BrN2O3/c14-9-5-8(6-15-7-9)12(17)16-11-4-2-1-3-10(11)13(18)19/h1-7H,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8621 kcal/mol

Physical Properties
Molecular Weight: 320.122 g/mol	logS: -3.41697	SlogP: 1.4599	Reactive groups: 0

Topological Properties
Globularity: 0.0146226	Sterimol/B1: 2.69945	Sterimol/B2: 3.0874	Sterimol/B3: 3.57712
Sterimol/B4: 5.61759	Sterimol/L: 15.1302

Surface and Volume Properties
Accessible surface: 470.002	Positive charged surface: 203.984	Negative charged surface: 266.019	Volume: 244.625
Hydrophobic surface: 346.122	Hydrophilic surface: 123.88

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

search links for this molecule:

Parent related molecule:

MMs00804785
CHEMBRIDGE-ZINC04865571