MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00647128

Type: Neutral
Formula: C₁₆H₁₁IN₂O₃

SMILES:

Ic1ccccc1C(=O)Nc1cc2c(cc1)C(=O)N(C)C2=O

InChI:

InChI=1/C16H11IN2O3/c1-19-15(21)10-7-6-9(8-12(10)16(19)22)18-14(20)11-4-2-3-5-13(11)17/h2-8H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3811 kcal/mol

Physical Properties
Molecular Weight: 406.179 g/mol	logS: -4.89624	SlogP: 2.7693	Reactive groups: 0

Topological Properties
Globularity: 0.0157514	Sterimol/B1: 2.99988	Sterimol/B2: 3.24232	Sterimol/B3: 3.48339
Sterimol/B4: 5.88309	Sterimol/L: 17.0209

Surface and Volume Properties
Accessible surface: 533.2	Positive charged surface: 268.594	Negative charged surface: 264.605	Volume: 286.875
Hydrophobic surface: 423.133	Hydrophilic surface: 110.067

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.