MMsINC Database Search


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MMsINC code: MMs02628505

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₂

SMILES:

Brc1cc(ccc1C)C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C15H13BrN2O2/c1-9-6-7-10(8-12(9)16)15(20)18-13-5-3-2-4-11(13)14(17)19/h2-8H,1H3,(H2,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0119 kcal/mol

Physical Properties
Molecular Weight: 333.185 g/mol	logS: -4.85785	SlogP: 3.10872	Reactive groups: 0

Topological Properties
Globularity: 0.0176419	Sterimol/B1: 2.56642	Sterimol/B2: 3.19051	Sterimol/B3: 4.64335
Sterimol/B4: 5.07935	Sterimol/L: 15.1643

Surface and Volume Properties
Accessible surface: 508.006	Positive charged surface: 245.512	Negative charged surface: 262.494	Volume: 273.25
Hydrophobic surface: 386.558	Hydrophilic surface: 121.448

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.