MMsINC Database Search


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MMsINC code: MMs00047114

Type: Neutral
Formula: C₇H₄INO₄

SMILES:

Ic1c(cccc1[N+](=O)[O-])C(O)=O

InChI:

InChI=1/C7H4INO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2211 kcal/mol

Physical Properties
Molecular Weight: 293.016 g/mol	logS: -3.13603	SlogP: 1.8976	Reactive groups: 0

Topological Properties
Globularity: 1.74475e-07	Sterimol/B1: 2.35627	Sterimol/B2: 2.35973	Sterimol/B3: 2.56176
Sterimol/B4: 7.21731	Sterimol/L: 11.1273

Surface and Volume Properties
Accessible surface: 347.405	Positive charged surface: 126.263	Negative charged surface: 221.142	Volume: 163.875
Hydrophobic surface: 198.873	Hydrophilic surface: 148.532

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: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00047115
APOLLO-ZINC00163345