MMsINC Database Search


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MMsINC code: MMs02443931

Type: Neutral
Formula: C₈H₇I₂NO₂

SMILES:

Ic1cc(I)cc(C(OC)=O)c1N

InChI:

InChI=1/C8H7I2NO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1086 kcal/mol

Physical Properties
Molecular Weight: 402.957 g/mol	logS: -3.47053	SlogP: 2.2646	Reactive groups: 0

Topological Properties
Globularity: 0.0128243	Sterimol/B1: 2.35201	Sterimol/B2: 2.42605	Sterimol/B3: 4.77191
Sterimol/B4: 5.79185	Sterimol/L: 12.0033

Surface and Volume Properties
Accessible surface: 425.185	Positive charged surface: 178.044	Negative charged surface: 247.14	Volume: 209
Hydrophobic surface: 354.97	Hydrophilic surface: 70.215

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

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Ions/Tautomers related molecules: no related molecules available.