MMsINC Database Search


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

MMsINC code: MMs00820557

Type: Neutral
Formula: C₁₅H₁₇Cl₂N₄+

SMILES:

Clc1cccc(Cl)c1C[NH+]1CCN(CC1)c1ncccn1

InChI:

InChI=1/C15H16Cl2N4/c16-13-3-1-4-14(17)12(13)11-20-7-9-21(10-8-20)15-18-5-2-6-19-15/h1-6H,7-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3467 kcal/mol

Physical Properties
Molecular Weight: 324.235 g/mol	logS: -4.07571	SlogP: 1.9549	Reactive groups: 0

Topological Properties
Globularity: 0.0747248	Sterimol/B1: 2.98909	Sterimol/B2: 3.3907	Sterimol/B3: 5.10414
Sterimol/B4: 5.11873	Sterimol/L: 16.4135

Surface and Volume Properties
Accessible surface: 540.126	Positive charged surface: 348.577	Negative charged surface: 191.549	Volume: 297.25
Hydrophobic surface: 485.836	Hydrophilic surface: 54.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00820558
CHEMBRIDGE-ZINC04987967