MMsINC Database Search


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

MMsINC code: MMs02321704

Type: Neutral
Formula: C₇H₈Cl₂N₂

SMILES:

Clc1nc(Cl)nc(c1)CCC

InChI:

InChI=1/C7H8Cl2N2/c1-2-3-5-4-6(8)11-7(9)10-5/h4H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.853906 kcal/mol

Physical Properties
Molecular Weight: 191.061 g/mol	logS: -3.6997	SlogP: 2.73587	Reactive groups: 1

Topological Properties
Globularity: 0.0670269	Sterimol/B1: 2.77762	Sterimol/B2: 3.21261	Sterimol/B3: 4.01607
Sterimol/B4: 5.16909	Sterimol/L: 11.3951

Surface and Volume Properties
Accessible surface: 381.132	Positive charged surface: 161.792	Negative charged surface: 219.34	Volume: 165.125
Hydrophobic surface: 315.579	Hydrophilic surface: 65.553

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.