MMsINC Database Search


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MMsINC code: MMs00271653

Type: Neutral
Formula: C₁₆H₁₁BrN₂O₃

SMILES:

Brc1ccc(NC(=O)CN2c3c(cccc3)C(=O)C2=O)cc1

InChI:

InChI=1/C16H11BrN2O3/c17-10-5-7-11(8-6-10)18-14(20)9-19-13-4-2-1-3-12(13)15(21)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)=94.5882 kcal/mol

Physical Properties
Molecular Weight: 359.179 g/mol	logS: -5.02155	SlogP: 2.6171	Reactive groups: 0

Topological Properties
Globularity: 0.124815	Sterimol/B1: 3.03784	Sterimol/B2: 3.61773	Sterimol/B3: 4.4721
Sterimol/B4: 6.78652	Sterimol/L: 15.6674

Surface and Volume Properties
Accessible surface: 541.233	Positive charged surface: 238.602	Negative charged surface: 302.631	Volume: 284.375
Hydrophobic surface: 408.361	Hydrophilic surface: 132.872

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.