MMsINC Database Search


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MMsINC code: MMs00528362

Type: Neutral
Formula: C₁₆H₁₁IN₂O₃

SMILES:

Ic1cc(NC(=O)CN2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C16H11IN2O3/c17-10-4-3-5-11(8-10)18-14(20)9-19-15(21)12-6-1-2-7-13(12)16(19)22/h1-8H,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9109 kcal/mol

Physical Properties
Molecular Weight: 406.179 g/mol	logS: -4.92268	SlogP: 2.5259	Reactive groups: 0

Topological Properties
Globularity: 0.0792936	Sterimol/B1: 2.94347	Sterimol/B2: 3.85287	Sterimol/B3: 4.76885
Sterimol/B4: 5.34285	Sterimol/L: 17.4907

Surface and Volume Properties
Accessible surface: 558.702	Positive charged surface: 249.906	Negative charged surface: 308.796	Volume: 289
Hydrophobic surface: 438.171	Hydrophilic surface: 120.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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.