MMsINC Database Search


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

MMsINC code: MMs01740649

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1-c1nc(OCC)c2c(n1)cccc2

InChI:

InChI=1/C16H12Cl2N2O/c1-2-21-16-12-5-3-4-6-14(12)19-15(20-16)11-8-7-10(17)9-13(11)18/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1201 kcal/mol

Physical Properties
Molecular Weight: 319.191 g/mol	logS: -6.97751	SlogP: 5.0023	Reactive groups: 0

Topological Properties
Globularity: 0.00993979	Sterimol/B1: 2.37537	Sterimol/B2: 2.37551	Sterimol/B3: 2.45699
Sterimol/B4: 9.84678	Sterimol/L: 15.0557

Surface and Volume Properties
Accessible surface: 531.803	Positive charged surface: 252.192	Negative charged surface: 268.54	Volume: 281.375
Hydrophobic surface: 477.916	Hydrophilic surface: 53.887

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.