MMsINC Database Search


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

MMsINC code: MMs00731039

Type: Neutral
Formula: C₁₃H₉ClF₂N₂O

SMILES:

Clc1cc(NC(=O)Nc2c(F)cccc2F)ccc1

InChI:

InChI=1/C13H9ClF2N2O/c14-8-3-1-4-9(7-8)17-13(19)18-12-10(15)5-2-6-11(12)16/h1-7H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7479 kcal/mol

Physical Properties
Molecular Weight: 282.677 g/mol	logS: -4.5763	SlogP: 4.2622	Reactive groups: 0

Topological Properties
Globularity: 0.0521455	Sterimol/B1: 2.68069	Sterimol/B2: 3.17604	Sterimol/B3: 4.04656
Sterimol/B4: 5.37555	Sterimol/L: 14.4066

Surface and Volume Properties
Accessible surface: 472.249	Positive charged surface: 218.722	Negative charged surface: 253.527	Volume: 232.875
Hydrophobic surface: 416.392	Hydrophilic surface: 55.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.