MMsINC Database Search


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MMsINC code: MMs01985281

Type: Neutral
Formula: C₆H₄INO₃

SMILES:

Ic1cc([N+](=O)[O-])ccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6187 kcal/mol

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

Topological Properties
Globularity: 0.00932796	Sterimol/B1: 2.26803	Sterimol/B2: 2.44797	Sterimol/B3: 2.58761
Sterimol/B4: 6.34541	Sterimol/L: 9.86462

Surface and Volume Properties
Accessible surface: 337.881	Positive charged surface: 101.809	Negative charged surface: 236.072	Volume: 147.375
Hydrophobic surface: 212.345	Hydrophilic surface: 125.536

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.