MMsINC Database Search


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

MMsINC code: MMs02556754

Type: Neutral
Formula: C₁₆H₁₁IN₂O₂

SMILES:

Ic1ccccc1NC(=O)\C(=C/c1ccccc1O)\C#N

InChI:

InChI=1/C16H11IN2O2/c17-13-6-2-3-7-14(13)19-16(21)12(10-18)9-11-5-1-4-8-15(11)20/h1-9,20H,(H,19,21)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6835 kcal/mol

Physical Properties
Molecular Weight: 390.18 g/mol	logS: -4.87722	SlogP: 3.54248	Reactive groups: 0

Topological Properties
Globularity: 0.107177	Sterimol/B1: 2.30386	Sterimol/B2: 3.08179	Sterimol/B3: 5.29892
Sterimol/B4: 8.07174	Sterimol/L: 13.3607

Surface and Volume Properties
Accessible surface: 533.387	Positive charged surface: 248.748	Negative charged surface: 284.64	Volume: 286.125
Hydrophobic surface: 410.957	Hydrophilic surface: 122.43

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.