MMsINC Database Search


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

MMsINC code: MMs03196911

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₂

SMILES:

Brc1ccc(cc1)-c1oc(cc1)C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C17H13BrN2O2/c1-11-8-9-19-16(10-11)20-17(21)15-7-6-14(22-15)12-2-4-13(18)5-3-12/h2-10H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6493 kcal/mol

Physical Properties
Molecular Weight: 357.207 g/mol	logS: -6.11905	SlogP: 4.66482	Reactive groups: 0

Topological Properties
Globularity: 0.00259599	Sterimol/B1: 2.2698	Sterimol/B2: 2.5248	Sterimol/B3: 2.86338
Sterimol/B4: 7.34622	Sterimol/L: 17.9352

Surface and Volume Properties
Accessible surface: 569.705	Positive charged surface: 289.224	Negative charged surface: 280.481	Volume: 300.625
Hydrophobic surface: 506.251	Hydrophilic surface: 63.454

Pharmacophoric Properties
Hydrogen bond donors: 1	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.