MMsINC Database Search


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

MMsINC code: MMs00513683

Type: Neutral
Formula: C₁₇H₁₄BrFN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CC(=O)N(C2)c2ccc(F)cc2)cc1

InChI:

InChI=1/C17H14BrFN2O2/c18-12-1-5-14(6-2-12)20-17(23)11-9-16(22)21(10-11)15-7-3-13(19)4-8-15/h1-8,11H,9-10H2,(H,20,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1641 kcal/mol

Physical Properties
Molecular Weight: 377.213 g/mol	logS: -4.65002	SlogP: 3.5798	Reactive groups: 0

Topological Properties
Globularity: 0.0845669	Sterimol/B1: 3.37985	Sterimol/B2: 4.0215	Sterimol/B3: 4.43493
Sterimol/B4: 5.72366	Sterimol/L: 16.7572

Surface and Volume Properties
Accessible surface: 560.956	Positive charged surface: 261.134	Negative charged surface: 299.822	Volume: 301.75
Hydrophobic surface: 496.661	Hydrophilic surface: 64.295

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.