MMsINC Database Search


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

MMsINC code: MMs02269516

Type: Tautomer
Formula: C₉H₁₁Cl₂IN+

SMILES:

ICC[NH2+]Cc1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C9H10Cl2IN/c10-8-2-1-7(5-9(8)11)6-13-4-3-12/h1-2,5,13H,3-4,6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8717 kcal/mol

Physical Properties
Molecular Weight: 331.004 g/mol	logS: -4.37784	SlogP: 2.7582	Reactive groups: 1

Topological Properties
Globularity: 0.0892847	Sterimol/B1: 2.445	Sterimol/B2: 2.93281	Sterimol/B3: 3.34735
Sterimol/B4: 6.00544	Sterimol/L: 15.4272

Surface and Volume Properties
Accessible surface: 460.746	Positive charged surface: 187.068	Negative charged surface: 273.678	Volume: 222.625
Hydrophobic surface: 430.246	Hydrophilic surface: 30.5

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs02269515
NCID-ZINC01621652