MMsINC Database Search


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

MMsINC code: MMs01315958

Type: Neutral
Formula: C₁₃H₁₉ClN₃+

SMILES:

Clc1ccc(NNC=2CC[NH+](CC=2)CC)cc1

InChI:

InChI=1/C13H18ClN3/c1-2-17-9-7-13(8-10-17)16-15-12-5-3-11(14)4-6-12/h3-7,15-16H,2,8-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2481 kcal/mol

Physical Properties
Molecular Weight: 252.769 g/mol	logS: -2.23419	SlogP: 1.4489	Reactive groups: 0

Topological Properties
Globularity: 0.100543	Sterimol/B1: 2.46927	Sterimol/B2: 3.5359	Sterimol/B3: 3.87944
Sterimol/B4: 6.34556	Sterimol/L: 15.3495

Surface and Volume Properties
Accessible surface: 502.9	Positive charged surface: 331.429	Negative charged surface: 171.471	Volume: 254.875
Hydrophobic surface: 406.112	Hydrophilic surface: 96.788

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs01315959
ENAMINE-ZINC03225800