MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00066809

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(NC(=O)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9653 kcal/mol

Physical Properties
Molecular Weight: 333.185 g/mol	logS: -4.65471	SlogP: 3.6598	Reactive groups: 0

Topological Properties
Globularity: 0.0185257	Sterimol/B1: 2.47049	Sterimol/B2: 2.56939	Sterimol/B3: 2.87066
Sterimol/B4: 7.52948	Sterimol/L: 17.1321

Surface and Volume Properties
Accessible surface: 542.67	Positive charged surface: 256.408	Negative charged surface: 286.263	Volume: 276
Hydrophobic surface: 452.57	Hydrophilic surface: 90.1

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.