MMsINC Database Search


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MMsINC code: MMs01086373

Type: Neutral
Formula: C₁₃H₉I₂N₃O₃

SMILES:

Ic1cc(I)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1N

InChI:

InChI=1/C13H9I2N3O3/c14-7-5-10(12(16)11(15)6-7)13(19)17-8-1-3-9(4-2-8)18(20)21/h1-6H,16H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.112 kcal/mol

Physical Properties
Molecular Weight: 509.041 g/mol	logS: -5.84902	SlogP: 3.6385	Reactive groups: 0

Topological Properties
Globularity: 0.0221081	Sterimol/B1: 2.5487	Sterimol/B2: 3.38181	Sterimol/B3: 3.8663
Sterimol/B4: 6.60571	Sterimol/L: 16.5366

Surface and Volume Properties
Accessible surface: 547.993	Positive charged surface: 172.61	Negative charged surface: 375.383	Volume: 288.375
Hydrophobic surface: 399.599	Hydrophilic surface: 148.394

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: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.