MMsINC Database Search


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

MMsINC code: MMs00613364

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1NC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C17H12Cl2N2O2/c1-10-15(16(21-23-10)11-5-3-2-4-6-11)17(22)20-14-8-7-12(18)9-13(14)19/h2-9H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1835 kcal/mol

Physical Properties
Molecular Weight: 347.201 g/mol	logS: -6.17837	SlogP: 5.20912	Reactive groups: 0

Topological Properties
Globularity: 0.0884157	Sterimol/B1: 2.40596	Sterimol/B2: 3.15221	Sterimol/B3: 4.74669
Sterimol/B4: 9.35291	Sterimol/L: 15.1245

Surface and Volume Properties
Accessible surface: 553.191	Positive charged surface: 213.943	Negative charged surface: 339.248	Volume: 298.875
Hydrophobic surface: 498.591	Hydrophilic surface: 54.6

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.