MMsINC Database Search


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

MMsINC code: MMs02732195

Type: Neutral
Formula: C₁₇H₁₄Br₂N₂O₂

SMILES:

Brc1ccccc1NC(=O)C1CC(=O)N(C1)c1ccc(Br)cc1

InChI:

InChI=1/C17H14Br2N2O2/c18-12-5-7-13(8-6-12)21-10-11(9-16(21)22)17(23)20-15-4-2-1-3-14(15)19/h1-8,11H,9-10H2,(H,20,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8076 kcal/mol

Physical Properties
Molecular Weight: 438.119 g/mol	logS: -5.44543	SlogP: 4.2032	Reactive groups: 0

Topological Properties
Globularity: 0.026106	Sterimol/B1: 2.46054	Sterimol/B2: 2.54461	Sterimol/B3: 3.83849
Sterimol/B4: 6.74078	Sterimol/L: 18.7519

Surface and Volume Properties
Accessible surface: 588.58	Positive charged surface: 247.602	Negative charged surface: 340.977	Volume: 327.625
Hydrophobic surface: 522.711	Hydrophilic surface: 65.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.