MMsINC Database Search


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MMsINC code: MMs02269515

Type: Neutral
Formula: C₉H₁₀Cl₂IN

SMILES:

ICCNCc1cc(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9413 kcal/mol

Physical Properties
Molecular Weight: 329.996 g/mol	logS: -4.40223	SlogP: 3.7844	Reactive groups: 1

Topological Properties
Globularity: 0.0847595	Sterimol/B1: 2.46737	Sterimol/B2: 2.80997	Sterimol/B3: 3.30349
Sterimol/B4: 5.88839	Sterimol/L: 15.3755

Surface and Volume Properties
Accessible surface: 457.696	Positive charged surface: 180.264	Negative charged surface: 277.432	Volume: 218.875
Hydrophobic surface: 436.878	Hydrophilic surface: 20.818

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

MMs02269516
NCID-ZINC01621652