MMsINC Database Search


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

MMsINC code: MMs01534502

Type: Neutral
Formula: C₉H₆Cl₂N₂O

SMILES:

Clc1cc(ccc1)-c1nc(on1)CCl

InChI:

InChI=1/C9H6Cl2N2O/c10-5-8-12-9(13-14-8)6-2-1-3-7(11)4-6/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0411 kcal/mol

Physical Properties
Molecular Weight: 229.066 g/mol	logS: -4.65686	SlogP: 3.3952	Reactive groups: 1

Topological Properties
Globularity: 0.0184452	Sterimol/B1: 2.22346	Sterimol/B2: 2.73898	Sterimol/B3: 3.5664
Sterimol/B4: 6.03512	Sterimol/L: 12.8597

Surface and Volume Properties
Accessible surface: 404.835	Positive charged surface: 147.801	Negative charged surface: 257.034	Volume: 186.875
Hydrophobic surface: 272.765	Hydrophilic surface: 132.07

Pharmacophoric Properties
Hydrogen bond donors: 0	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.