MMsINC Database Search


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MMsINC code: MMs01086368

Type: Neutral
Formula: C₁₃H₈Cl₂I₂N₂O

SMILES:

Ic1cc(I)cc(C(=O)Nc2cc(Cl)ccc2Cl)c1N

InChI:

InChI=1/C13H8Cl2I2N2O/c14-6-1-2-9(15)11(3-6)19-13(20)8-4-7(16)5-10(17)12(8)18/h1-5H,18H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8356 kcal/mol

Physical Properties
Molecular Weight: 532.934 g/mol	logS: -6.52737	SlogP: 5.0371	Reactive groups: 0

Topological Properties
Globularity: 0.0199138	Sterimol/B1: 3.05499	Sterimol/B2: 3.11815	Sterimol/B3: 4.51933
Sterimol/B4: 6.23553	Sterimol/L: 15.0724

Surface and Volume Properties
Accessible surface: 556.62	Positive charged surface: 143.571	Negative charged surface: 413.049	Volume: 299.25
Hydrophobic surface: 496.744	Hydrophilic surface: 59.876

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.