MMsINC Database Search


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

MMsINC code: MMs01105845

Type: Neutral
Formula: C₁₆H₁₀IN₃O

SMILES:

Ic1cc(ccc1O)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H10IN3O/c17-12-8-10(5-6-15(12)21)7-11(9-18)16-19-13-3-1-2-4-14(13)20-16/h1-8,21H,(H,19,20)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7902 kcal/mol

Physical Properties
Molecular Weight: 387.18 g/mol	logS: -4.90021	SlogP: 3.93728	Reactive groups: 0

Topological Properties
Globularity: 0.0138686	Sterimol/B1: 2.8345	Sterimol/B2: 3.42074	Sterimol/B3: 4.37744
Sterimol/B4: 4.76872	Sterimol/L: 16.6363

Surface and Volume Properties
Accessible surface: 530.528	Positive charged surface: 243.404	Negative charged surface: 287.125	Volume: 281
Hydrophobic surface: 403.516	Hydrophilic surface: 127.012

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.