MMsINC Database Search


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MMsINC code: MMs02388815

Type: Neutral
Formula: C₉H₁₀I₂N₂O₂

SMILES:

Ic1cc(cc(I)c1N)CC(N)C(O)=O

InChI:

InChI=1/C9H10I2N2O2/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7H,3,12-13H2,(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7455 kcal/mol

Physical Properties
Molecular Weight: 431.999 g/mol	logS: -2.81103	SlogP: 1.43237	Reactive groups: 0

Topological Properties
Globularity: 0.0651886	Sterimol/B1: 2.81254	Sterimol/B2: 3.39122	Sterimol/B3: 4.10074
Sterimol/B4: 6.5878	Sterimol/L: 12.5522

Surface and Volume Properties
Accessible surface: 454.364	Positive charged surface: 181.941	Negative charged surface: 272.424	Volume: 235.375
Hydrophobic surface: 282.471	Hydrophilic surface: 171.893

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.