MMsINC Database Search


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MMsINC code: MMs03215658

Type: Neutral
Formula: C₈H₈INO₂

SMILES:

Ic1ccc(N(O)C(=O)C)cc1

InChI:

InChI=1/C8H8INO2/c1-6(11)10(12)8-4-2-7(9)3-5-8/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7712 kcal/mol

Physical Properties
Molecular Weight: 277.061 g/mol	logS: -2.38924	SlogP: 2.0333	Reactive groups: 0

Topological Properties
Globularity: 0.0701847	Sterimol/B1: 2.73514	Sterimol/B2: 3.09497	Sterimol/B3: 3.43893
Sterimol/B4: 3.94065	Sterimol/L: 12.8815

Surface and Volume Properties
Accessible surface: 382.908	Positive charged surface: 162.894	Negative charged surface: 220.015	Volume: 179.25
Hydrophobic surface: 307.802	Hydrophilic surface: 75.106

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.