MMsINC Database Search


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

MMsINC code: MMs02678078

Type: Neutral
Formula: C₁₂H₁₄Cl₂N₂O

SMILES:

Clc1cc(NC(=O)NC2CCCC2)ccc1Cl

InChI:

InChI=1/C12H14Cl2N2O/c13-10-6-5-9(7-11(10)14)16-12(17)15-8-3-1-2-4-8/h5-8H,1-4H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.813 kcal/mol

Physical Properties
Molecular Weight: 273.163 g/mol	logS: -3.85269	SlogP: 4.0575	Reactive groups: 0

Topological Properties
Globularity: 0.0620992	Sterimol/B1: 2.86964	Sterimol/B2: 3.1687	Sterimol/B3: 3.62882
Sterimol/B4: 5.25384	Sterimol/L: 15.4928

Surface and Volume Properties
Accessible surface: 482.931	Positive charged surface: 258.529	Negative charged surface: 224.402	Volume: 241.125
Hydrophobic surface: 426.314	Hydrophilic surface: 56.617

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.