MMsINC Database Search


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

MMsINC code: MMs00077493

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCC

InChI:

InChI=1/C13H12Cl2N2O2/c1-3-16-13(18)10-7(2)19-17-12(10)11-8(14)5-4-6-9(11)15/h4-6H,3H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6275 kcal/mol

Physical Properties
Molecular Weight: 299.157 g/mol	logS: -4.68172	SlogP: 3.70652	Reactive groups: 0

Topological Properties
Globularity: 0.202196	Sterimol/B1: 2.43058	Sterimol/B2: 3.9879	Sterimol/B3: 5.40269
Sterimol/B4: 8.42388	Sterimol/L: 11.4037

Surface and Volume Properties
Accessible surface: 493.523	Positive charged surface: 235.024	Negative charged surface: 258.499	Volume: 257
Hydrophobic surface: 427.249	Hydrophilic surface: 66.274

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.