MMsINC Database Search


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

MMsINC code: MMs00711684

Type: Neutral
Formula: C₁₃H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1CNC(=O)C(=O)NC(C)(C)C

InChI:

InChI=1/C13H16Cl2N2O2/c1-13(2,3)17-12(19)11(18)16-7-8-4-5-9(14)6-10(8)15/h4-6H,7H2,1-3H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4206 kcal/mol

Physical Properties
Molecular Weight: 303.189 g/mol	logS: -4.15379	SlogP: 2.7907	Reactive groups: 0

Topological Properties
Globularity: 0.0770996	Sterimol/B1: 2.23724	Sterimol/B2: 3.86502	Sterimol/B3: 3.87499
Sterimol/B4: 5.22185	Sterimol/L: 16.6959

Surface and Volume Properties
Accessible surface: 530.138	Positive charged surface: 261.281	Negative charged surface: 268.857	Volume: 270.25
Hydrophobic surface: 394.648	Hydrophilic surface: 135.49

Pharmacophoric Properties
Hydrogen bond donors: 2	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.