MMsINC Database Search


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MMsINC code: MMs01480718

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₃

SMILES:

Brc1ccc(NC(=O)COC(=O)c2ncccc2)cc1C

InChI:

InChI=1/C15H13BrN2O3/c1-10-8-11(5-6-12(10)16)18-14(19)9-21-15(20)13-4-2-3-7-17-13/h2-8H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.269 kcal/mol

Physical Properties
Molecular Weight: 349.184 g/mol	logS: -3.90868	SlogP: 2.94802	Reactive groups: 0

Topological Properties
Globularity: 0.0180369	Sterimol/B1: 2.18574	Sterimol/B2: 3.34926	Sterimol/B3: 3.72024
Sterimol/B4: 5.15568	Sterimol/L: 18.0821

Surface and Volume Properties
Accessible surface: 559.685	Positive charged surface: 299.623	Negative charged surface: 260.062	Volume: 285.375
Hydrophobic surface: 451.04	Hydrophilic surface: 108.645

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.