MMsINC Database Search


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MMsINC code: MMs01086358

Type: Neutral
Formula: C₁₃H₇Br₂I₂NO₂

SMILES:

Ic1cc(I)cc(C(=O)Nc2ccc(Br)cc2Br)c1O

InChI:

InChI=1/C13H7Br2I2NO2/c14-6-1-2-11(9(15)3-6)18-13(20)8-4-7(16)5-10(17)12(8)19/h1-5,19H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8876 kcal/mol

Physical Properties
Molecular Weight: 622.82 g/mol	logS: -7.15674	SlogP: 5.3787	Reactive groups: 0

Topological Properties
Globularity: 0.017905	Sterimol/B1: 2.46116	Sterimol/B2: 3.50774	Sterimol/B3: 3.5878
Sterimol/B4: 7.03636	Sterimol/L: 16.4953

Surface and Volume Properties
Accessible surface: 583.565	Positive charged surface: 127.647	Negative charged surface: 455.917	Volume: 323.125
Hydrophobic surface: 526.294	Hydrophilic surface: 57.271

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