MMsINC Database Search


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

MMsINC code: MMs00185037

Type: Neutral
Formula: C₁₇H₁₃BrClFN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2cc(Cl)c(F)cc2)cc1

InChI:

InChI=1/C17H13BrClFN2O2/c18-11-1-4-13(5-2-11)22-9-10(7-16(22)23)17(24)21-12-3-6-15(20)14(19)8-12/h1-6,8,10H,7,9H2,(H,21,24)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9826 kcal/mol

Physical Properties
Molecular Weight: 411.658 g/mol	logS: -5.38431	SlogP: 4.2332	Reactive groups: 0

Topological Properties
Globularity: 0.0887179	Sterimol/B1: 2.81852	Sterimol/B2: 4.86182	Sterimol/B3: 5.20288
Sterimol/B4: 5.58974	Sterimol/L: 17.1855

Surface and Volume Properties
Accessible surface: 588	Positive charged surface: 244.408	Negative charged surface: 343.592	Volume: 316.875
Hydrophobic surface: 522.122	Hydrophilic surface: 65.878

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.