MMsINC Database Search


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MMsINC code: MMs02376154

Type: Neutral
Formula: C₇H₆INO₃

SMILES:

Ic1cc([N+](=O)[O-])ccc1CO

InChI:

InChI=1/C7H6INO3/c8-7-3-6(9(11)12)2-1-5(7)4-10/h1-3,10H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2239 kcal/mol

Physical Properties
Molecular Weight: 279.033 g/mol	logS: -2.93765	SlogP: 1.9581	Reactive groups: 0

Topological Properties
Globularity: 0.0154991	Sterimol/B1: 2.37353	Sterimol/B2: 2.37557	Sterimol/B3: 2.45292
Sterimol/B4: 6.7166	Sterimol/L: 11.0636

Surface and Volume Properties
Accessible surface: 363.719	Positive charged surface: 131.018	Negative charged surface: 232.701	Volume: 165.875
Hydrophobic surface: 225.84	Hydrophilic surface: 137.879

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.