MMsINC Database Search


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MMsINC code: MMs01289012

Type: Neutral
Formula: C₁₅H₉BrN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)Nc1c2c(ccc1)C(=O)NC2=O

InChI:

InChI=1/C15H9BrN2O3/c16-9-6-4-8(5-7-9)13(19)17-11-3-1-2-10-12(11)15(21)18-14(10)20/h1-7H,(H,17,19)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.425 kcal/mol

Physical Properties
Molecular Weight: 345.152 g/mol	logS: -5.1011	SlogP: 2.585	Reactive groups: 0

Topological Properties
Globularity: 0.0122493	Sterimol/B1: 2.16291	Sterimol/B2: 2.53747	Sterimol/B3: 2.90507
Sterimol/B4: 6.69209	Sterimol/L: 16.5135

Surface and Volume Properties
Accessible surface: 499.785	Positive charged surface: 212.69	Negative charged surface: 287.096	Volume: 263
Hydrophobic surface: 341.67	Hydrophilic surface: 158.115

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.