MMsINC Database Search


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

MMsINC code: MMs02140177

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1\C=C(\C(=O)N1CCCC1)/C#N

InChI:

InChI=1/C14H12Cl2N2O/c15-12-4-3-5-13(16)11(12)8-10(9-17)14(19)18-6-1-2-7-18/h3-5,8H,1-2,6-7H2/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9443 kcal/mol

Physical Properties
Molecular Weight: 295.169 g/mol	logS: -4.33876	SlogP: 3.52278	Reactive groups: 0

Topological Properties
Globularity: 0.05716	Sterimol/B1: 2.94041	Sterimol/B2: 3.24433	Sterimol/B3: 4.05869
Sterimol/B4: 5.47211	Sterimol/L: 14.539

Surface and Volume Properties
Accessible surface: 482.054	Positive charged surface: 247.435	Negative charged surface: 234.619	Volume: 257.5
Hydrophobic surface: 411.892	Hydrophilic surface: 70.162

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.