MMsINC Database Search


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MMsINC code: MMs03958311

Type: Neutral
Formula: C₁₂H₉BrN₂O₂

SMILES:

Brc1ccc(nc1)NC(=O)c1ccccc1O

InChI:

InChI=1/C12H9BrN2O2/c13-8-5-6-11(14-7-8)15-12(17)9-3-1-2-4-10(9)16/h1-7,16H,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0852 kcal/mol

Physical Properties
Molecular Weight: 293.12 g/mol	logS: -3.13643	SlogP: 2.802	Reactive groups: 0

Topological Properties
Globularity: 0.00256184	Sterimol/B1: 2.16501	Sterimol/B2: 2.30939	Sterimol/B3: 2.513
Sterimol/B4: 5.7272	Sterimol/L: 15.5947

Surface and Volume Properties
Accessible surface: 459.465	Positive charged surface: 223.202	Negative charged surface: 236.263	Volume: 228.375
Hydrophobic surface: 370.434	Hydrophilic surface: 89.031

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.