MMsINC Database Search


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

MMsINC code: MMs01446851

Type: Neutral
Formula: C₁₅H₁₁IN₂O₂

SMILES:

Ic1cc(NC(=O)COc2ccccc2C#N)ccc1

InChI:

InChI=1/C15H11IN2O2/c16-12-5-3-6-13(8-12)18-15(19)10-20-14-7-2-1-4-11(14)9-17/h1-8H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.406 kcal/mol

Physical Properties
Molecular Weight: 378.169 g/mol	logS: -4.77414	SlogP: 3.18038	Reactive groups: 0

Topological Properties
Globularity: 0.0151934	Sterimol/B1: 2.69579	Sterimol/B2: 3.59062	Sterimol/B3: 3.7709
Sterimol/B4: 6.03465	Sterimol/L: 17.3778

Surface and Volume Properties
Accessible surface: 552.877	Positive charged surface: 251.224	Negative charged surface: 301.653	Volume: 277.25
Hydrophobic surface: 427.367	Hydrophilic surface: 125.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.