MMsINC Database Search


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

MMsINC code: MMs02858224

Type: Neutral
Formula: C₁₂H₁₁ClFN₃

SMILES:

Clc1nc(Nc2cccc(C)c2C)c(F)cn1

InChI:

InChI=1/C12H11ClFN3/c1-7-4-3-5-10(8(7)2)16-11-9(14)6-15-12(13)17-11/h3-6H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6596 kcal/mol

Physical Properties
Molecular Weight: 251.692 g/mol	logS: -4.48472	SlogP: 3.62954	Reactive groups: 1

Topological Properties
Globularity: 0.0330704	Sterimol/B1: 2.87139	Sterimol/B2: 2.8839	Sterimol/B3: 3.76455
Sterimol/B4: 5.23962	Sterimol/L: 12.931

Surface and Volume Properties
Accessible surface: 448.728	Positive charged surface: 230.693	Negative charged surface: 218.035	Volume: 221.75
Hydrophobic surface: 403.859	Hydrophilic surface: 44.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.