MMsINC Database Search


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

MMsINC code: MMs00540348

Type: Neutral
Formula: C₁₂H₁₈ClN₃O

SMILES:

Clc1nc(cc(C)c1NC(=O)NCCCC)C

InChI:

InChI=1/C12H18ClN3O/c1-4-5-6-14-12(17)16-10-8(2)7-9(3)15-11(10)13/h7H,4-6H2,1-3H3,(H2,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8425 kcal/mol

Physical Properties
Molecular Weight: 255.749 g/mol	logS: -2.73366	SlogP: 3.27344	Reactive groups: 0

Topological Properties
Globularity: 0.0415864	Sterimol/B1: 2.98045	Sterimol/B2: 3.28698	Sterimol/B3: 4.39976
Sterimol/B4: 4.75714	Sterimol/L: 16.9537

Surface and Volume Properties
Accessible surface: 518.654	Positive charged surface: 324.067	Negative charged surface: 194.587	Volume: 249.25
Hydrophobic surface: 421.385	Hydrophilic surface: 97.269

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.