MMsINC Database Search


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MMsINC code: MMs00275547

Type: Neutral
Formula: C₁₆H₁₁BrN₂O₃

SMILES:

Brc1ccc(NC(=O)CN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C16H11BrN2O3/c17-10-5-7-11(8-6-10)18-14(20)9-19-15(21)12-3-1-2-4-13(12)16(19)22/h1-8H,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1262 kcal/mol

Physical Properties
Molecular Weight: 359.179 g/mol	logS: -5.02155	SlogP: 2.6838	Reactive groups: 0

Topological Properties
Globularity: 0.0786428	Sterimol/B1: 3.01978	Sterimol/B2: 3.92176	Sterimol/B3: 4.93056
Sterimol/B4: 5.256	Sterimol/L: 16.7506

Surface and Volume Properties
Accessible surface: 552.358	Positive charged surface: 250.507	Negative charged surface: 301.851	Volume: 285.5
Hydrophobic surface: 431.828	Hydrophilic surface: 120.53

Pharmacophoric Properties
Hydrogen bond donors: 1	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.