MMsINC Database Search


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MMsINC code: MMs01390416

Type: Neutral
Formula: C₁₀H₉IN₂O₄

SMILES:

Ic1ccccc1C(OCC(=O)NC(=O)N)=O

InChI:

InChI=1/C10H9IN2O4/c11-7-4-2-1-3-6(7)9(15)17-5-8(14)13-10(12)16/h1-4H,5H2,(H3,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1791 kcal/mol

Physical Properties
Molecular Weight: 348.096 g/mol	logS: -3.26522	SlogP: 0.6429	Reactive groups: 0

Topological Properties
Globularity: 0.00404745	Sterimol/B1: 2.37405	Sterimol/B2: 2.37605	Sterimol/B3: 2.56063
Sterimol/B4: 7.21315	Sterimol/L: 15.3931

Surface and Volume Properties
Accessible surface: 470.004	Positive charged surface: 237.003	Negative charged surface: 233.001	Volume: 224.375
Hydrophobic surface: 281.46	Hydrophilic surface: 188.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.