MMsINC Database Search


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MMsINC code: MMs02233508

Type: Neutral
Formula: C₉H₁₁IN₂O

SMILES:

ICCNC(=O)Nc1ccccc1

InChI:

InChI=1/C9H11IN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3458 kcal/mol

Physical Properties
Molecular Weight: 290.104 g/mol	logS: -3.23646	SlogP: 2.2431	Reactive groups: 1

Topological Properties
Globularity: 0.0232445	Sterimol/B1: 2.75267	Sterimol/B2: 2.7671	Sterimol/B3: 3.43006
Sterimol/B4: 4.31876	Sterimol/L: 15.158

Surface and Volume Properties
Accessible surface: 431.775	Positive charged surface: 223.359	Negative charged surface: 208.416	Volume: 201.625
Hydrophobic surface: 365.137	Hydrophilic surface: 66.638

Pharmacophoric Properties
Hydrogen bond donors: 2	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.