MMsINC Database Search


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

MMsINC code: MMs02867565

Type: Neutral
Formula: C₂₀H₁₃BrClFN₂O

SMILES:

Brc1ccc(cc1)C1Nc2c(cccc2)C(=O)N1c1cc(Cl)c(F)cc1

InChI:

InChI=1/C20H13BrClFN2O/c21-13-7-5-12(6-8-13)19-24-18-4-2-1-3-15(18)20(26)25(19)14-9-10-17(23)16(22)11-14/h1-11,19,24H/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.334 kcal/mol

Physical Properties
Molecular Weight: 431.692 g/mol	logS: -6.96247	SlogP: 6.1082	Reactive groups: 0

Topological Properties
Globularity: 0.226059	Sterimol/B1: 2.097	Sterimol/B2: 3.23332	Sterimol/B3: 5.15129
Sterimol/B4: 10.0419	Sterimol/L: 14.4791

Surface and Volume Properties
Accessible surface: 592.515	Positive charged surface: 228.946	Negative charged surface: 363.569	Volume: 338.875
Hydrophobic surface: 546.829	Hydrophilic surface: 45.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.