MMsINC Database Search


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

MMsINC code: MMs01315100

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₃+

SMILES:

Clc1cc(ccc1Cl)C(NN1CC[NH+](CC1)C)=C

InChI:

InChI=1/C13H17Cl2N3/c1-10(11-3-4-12(14)13(15)9-11)16-18-7-5-17(2)6-8-18/h3-4,9,16H,1,5-8H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1629 kcal/mol

Physical Properties
Molecular Weight: 287.214 g/mol	logS: -2.76938	SlogP: 1.299	Reactive groups: 1

Topological Properties
Globularity: 0.0733619	Sterimol/B1: 3.3042	Sterimol/B2: 3.88632	Sterimol/B3: 4.02471
Sterimol/B4: 4.97807	Sterimol/L: 16.2841

Surface and Volume Properties
Accessible surface: 523.171	Positive charged surface: 329.608	Negative charged surface: 193.562	Volume: 271.375
Hydrophobic surface: 438.608	Hydrophilic surface: 84.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs01315101
ENAMINE-ZINC03224088