MMsINC Database Search


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MMsINC code: MMs01945858

Type: Neutral
Formula: C₁₆H₁₃BrN₂O

SMILES:

Brc1cc2cc([nH]c2cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C16H13BrN2O/c17-13-6-7-14-12(8-13)9-15(19-14)16(20)18-10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.869 kcal/mol

Physical Properties
Molecular Weight: 329.197 g/mol	logS: -4.83212	SlogP: 4.1268	Reactive groups: 0

Topological Properties
Globularity: 0.0479804	Sterimol/B1: 2.89991	Sterimol/B2: 3.61717	Sterimol/B3: 3.61847
Sterimol/B4: 5.96271	Sterimol/L: 17.4972

Surface and Volume Properties
Accessible surface: 545.542	Positive charged surface: 243.57	Negative charged surface: 295.715	Volume: 278.375
Hydrophobic surface: 471.171	Hydrophilic surface: 74.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.