MMsINC Database Search


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MMsINC code: MMs01480706

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₃

SMILES:

Brc1cc(C)c(NC(=O)COC(=O)c2ncccc2)cc1

InChI:

InChI=1/C15H13BrN2O3/c1-10-8-11(16)5-6-12(10)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)=90.8048 kcal/mol

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

Topological Properties
Globularity: 0.0128068	Sterimol/B1: 2.03317	Sterimol/B2: 2.21714	Sterimol/B3: 3.29389
Sterimol/B4: 6.92942	Sterimol/L: 17.961

Surface and Volume Properties
Accessible surface: 560.461	Positive charged surface: 291.4	Negative charged surface: 269.062	Volume: 283.25
Hydrophobic surface: 463.04	Hydrophilic surface: 97.421

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.