MMsINC Database Search


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

MMsINC code: MMs02759216

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O

SMILES:

Clc1ccccc1C1=NCC(=O)N(c2c1cc(Cl)cc2)C

InChI:

InChI=1/C16H12Cl2N2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.507 kcal/mol

Physical Properties
Molecular Weight: 319.191 g/mol	logS: -5.26598	SlogP: 3.8072	Reactive groups: 0

Topological Properties
Globularity: 0.218375	Sterimol/B1: 3.06183	Sterimol/B2: 3.86591	Sterimol/B3: 5.17692
Sterimol/B4: 7.3488	Sterimol/L: 12.7385

Surface and Volume Properties
Accessible surface: 497.075	Positive charged surface: 248.076	Negative charged surface: 248.999	Volume: 277.375
Hydrophobic surface: 449.116	Hydrophilic surface: 47.959

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.