MMsINC Database Search


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

MMsINC code: MMs02673793

Type: Neutral
Formula: C₁₁H₁₄Cl₂N₂O

SMILES:

Clc1c(NC(=O)NCC(C)C)cccc1Cl

InChI:

InChI=1/C11H14Cl2N2O/c1-7(2)6-14-11(16)15-9-5-3-4-8(12)10(9)13/h3-5,7H,6H2,1-2H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1726 kcal/mol

Physical Properties
Molecular Weight: 261.152 g/mol	logS: -3.62752	SlogP: 3.7709	Reactive groups: 0

Topological Properties
Globularity: 0.02901	Sterimol/B1: 2.92393	Sterimol/B2: 2.95722	Sterimol/B3: 3.11178
Sterimol/B4: 5.81171	Sterimol/L: 15.125

Surface and Volume Properties
Accessible surface: 476.539	Positive charged surface: 251.809	Negative charged surface: 224.73	Volume: 233.375
Hydrophobic surface: 383.634	Hydrophilic surface: 92.905

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.