MMsINC Database Search


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MMsINC code: MMs02147029

Type: Neutral
Formula: C₈H₈INO

SMILES:

Ic1ccccc1C(=O)NC

InChI:

InChI=1/C8H8INO/c1-10-8(11)6-4-2-3-5-7(6)9/h2-5H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3744 kcal/mol

Physical Properties
Molecular Weight: 261.062 g/mol	logS: -2.52253	SlogP: 1.6508	Reactive groups: 0

Topological Properties
Globularity: 0.012869	Sterimol/B1: 2.37434	Sterimol/B2: 2.37576	Sterimol/B3: 3.80122
Sterimol/B4: 5.72696	Sterimol/L: 11.0909

Surface and Volume Properties
Accessible surface: 361.795	Positive charged surface: 190.802	Negative charged surface: 170.993	Volume: 170.625
Hydrophobic surface: 328.01	Hydrophilic surface: 33.785

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.