MMsINC Database Search


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

MMsINC code: MMs00622743

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₂

SMILES:

Brc1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C16H13BrN2O2/c17-12-8-5-11(6-9-12)7-10-15(20)19-14-4-2-1-3-13(14)16(18)21/h1-10H,(H2,18,21)(H,19,20)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9355 kcal/mol

Physical Properties
Molecular Weight: 345.196 g/mol	logS: -5.2032	SlogP: 3.1999	Reactive groups: 0

Topological Properties
Globularity: 0.0085429	Sterimol/B1: 2.37253	Sterimol/B2: 2.68113	Sterimol/B3: 3.36738
Sterimol/B4: 6.41174	Sterimol/L: 17.6812

Surface and Volume Properties
Accessible surface: 547.367	Positive charged surface: 247.989	Negative charged surface: 299.378	Volume: 286.375
Hydrophobic surface: 416.319	Hydrophilic surface: 131.048

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.