MMsINC Database Search


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

MMsINC code: MMs03040457

Type: Neutral
Formula: C₁₈H₁₄BrFN₂O₂

SMILES:

Brc1cc(C2NC(Cc3c2[nH]c2c3cccc2)C(O)=O)c(F)cc1

InChI:

InChI=1/C18H14BrFN2O2/c19-9-5-6-13(20)12(7-9)17-16-11(8-15(22-17)18(23)24)10-3-1-2-4-14(10)21-16/h1-7,15,17,21-22H,8H2,(H,23,24)/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.874 kcal/mol

Physical Properties
Molecular Weight: 389.224 g/mol	logS: -4.90118	SlogP: 3.85327	Reactive groups: 0

Topological Properties
Globularity: 0.168658	Sterimol/B1: 4.5301	Sterimol/B2: 4.81376	Sterimol/B3: 4.93888
Sterimol/B4: 5.85457	Sterimol/L: 13.6869

Surface and Volume Properties
Accessible surface: 556.454	Positive charged surface: 254.616	Negative charged surface: 297.096	Volume: 310
Hydrophobic surface: 424.533	Hydrophilic surface: 131.921

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.