MMsINC Database Search


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

MMsINC code: MMs01378356

Type: Neutral
Formula: C₁₄H₁₂BrFN₂O

SMILES:

Brc1cc(cnc1)C(=O)NC(C)c1ccc(F)cc1

InChI:

InChI=1/C14H12BrFN2O/c1-9(10-2-4-13(16)5-3-10)18-14(19)11-6-12(15)8-17-7-11/h2-9H,1H3,(H,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3886 kcal/mol

Physical Properties
Molecular Weight: 323.165 g/mol	logS: -3.75335	SlogP: 3.5697	Reactive groups: 0

Topological Properties
Globularity: 0.0728578	Sterimol/B1: 2.13502	Sterimol/B2: 2.31857	Sterimol/B3: 4.65129
Sterimol/B4: 6.13701	Sterimol/L: 15.8164

Surface and Volume Properties
Accessible surface: 508.225	Positive charged surface: 242.1	Negative charged surface: 266.125	Volume: 260
Hydrophobic surface: 437.355	Hydrophilic surface: 70.87

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.