MMsINC Database Search


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

MMsINC code: MMs00835337

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)-c1oc(cc1)C(=O)Nc1ncc(Cl)cc1

InChI:

InChI=1/C16H10Cl2N2O2/c17-11-3-1-10(2-4-11)13-6-7-14(22-13)16(21)20-15-8-5-12(18)9-19-15/h1-9H,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8584 kcal/mol

Physical Properties
Molecular Weight: 333.174 g/mol	logS: -6.02332	SlogP: 4.9007	Reactive groups: 0

Topological Properties
Globularity: 0.000293518	Sterimol/B1: 2.12723	Sterimol/B2: 2.23352	Sterimol/B3: 3.2794
Sterimol/B4: 6.3153	Sterimol/L: 19.1496

Surface and Volume Properties
Accessible surface: 560.796	Positive charged surface: 251.763	Negative charged surface: 309.033	Volume: 284.625
Hydrophobic surface: 493.918	Hydrophilic surface: 66.878

Pharmacophoric Properties
Hydrogen bond donors: 1	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.