MMsINC Database Search


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

MMsINC code: MMs00081492

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H14Cl2N2O/c18-12-5-6-14(15(19)9-12)17(22)20-8-7-11-10-21-16-4-2-1-3-13(11)16/h1-6,9-10,21H,7-8H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4666 kcal/mol

Physical Properties
Molecular Weight: 333.218 g/mol	logS: -5.11886	SlogP: 4.44717	Reactive groups: 0

Topological Properties
Globularity: 0.0642001	Sterimol/B1: 2.52108	Sterimol/B2: 3.23443	Sterimol/B3: 5.49598
Sterimol/B4: 6.74843	Sterimol/L: 18.1022

Surface and Volume Properties
Accessible surface: 567.193	Positive charged surface: 262.544	Negative charged surface: 299.929	Volume: 297.375
Hydrophobic surface: 486.327	Hydrophilic surface: 80.866

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.