MMsINC Database Search


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MMsINC code: MMs00013369

Type: Neutral
Formula: C₆H₄INO₃

SMILES:

Ic1ccc(O)cc1[N+](=O)[O-]

InChI:

InChI=1/C6H4INO3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1817 kcal/mol

Physical Properties
Molecular Weight: 265.006 g/mol	logS: -2.80468	SlogP: 1.905	Reactive groups: 0

Topological Properties
Globularity: 0.00999322	Sterimol/B1: 2.14497	Sterimol/B2: 2.59749	Sterimol/B3: 3.68258
Sterimol/B4: 4.89485	Sterimol/L: 9.44113

Surface and Volume Properties
Accessible surface: 332.267	Positive charged surface: 111.122	Negative charged surface: 221.146	Volume: 146.5
Hydrophobic surface: 212.767	Hydrophilic surface: 119.5

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.