MMsINC Database Search


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

MMsINC code: MMs00505892

Type: Neutral
Formula: C₁₄H₁₆IN₃O

SMILES:

Ic1ccc(NC(=O)c2n(nc(c2)CCC)C)cc1

InChI:

InChI=1/C14H16IN3O/c1-3-4-12-9-13(18(2)17-12)14(19)16-11-7-5-10(15)6-8-11/h5-9H,3-4H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1438 kcal/mol

Physical Properties
Molecular Weight: 369.206 g/mol	logS: -3.85974	SlogP: 3.58867	Reactive groups: 0

Topological Properties
Globularity: 0.0294536	Sterimol/B1: 2.60839	Sterimol/B2: 2.90385	Sterimol/B3: 3.30398
Sterimol/B4: 6.43833	Sterimol/L: 18.4296

Surface and Volume Properties
Accessible surface: 558.682	Positive charged surface: 319.192	Negative charged surface: 239.49	Volume: 279.5
Hydrophobic surface: 485.728	Hydrophilic surface: 72.954

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.