MMsINC Database Search


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

MMsINC code: MMs00597960

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(Nc2cc(nc(C)c2C(OCC)=O)C)cc1

InChI:

InChI=1/C16H17ClN2O2/c1-4-21-16(20)15-11(3)18-10(2)9-14(15)19-13-7-5-12(17)6-8-13/h5-9H,4H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3719 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -3.81707	SlogP: 4.27214	Reactive groups: 0

Topological Properties
Globularity: 0.0703082	Sterimol/B1: 2.57436	Sterimol/B2: 2.78684	Sterimol/B3: 4.55633
Sterimol/B4: 8.56491	Sterimol/L: 15.1254

Surface and Volume Properties
Accessible surface: 564.764	Positive charged surface: 317.359	Negative charged surface: 247.404	Volume: 287.5
Hydrophobic surface: 495.718	Hydrophilic surface: 69.046

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.