MMsINC Database Search


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

MMsINC code: MMs03181193

Type: Neutral
Formula: C₅H₄IN₅

SMILES:

Ic1[nH]c2c(nc(nc2)N)n1

InChI:

InChI=1/C5H4IN5/c6-4-9-2-1-8-5(7)11-3(2)10-4/h1H,(H3,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.6769 kcal/mol

Physical Properties
Molecular Weight: 261.026 g/mol	logS: -3.38782	SlogP: 0.5397	Reactive groups: 0

Topological Properties
Globularity: 1.48602e-07	Sterimol/B1: 2.35652	Sterimol/B2: 2.35948	Sterimol/B3: 2.53519
Sterimol/B4: 5.2066	Sterimol/L: 12.0704

Surface and Volume Properties
Accessible surface: 341.426	Positive charged surface: 170.718	Negative charged surface: 170.708	Volume: 149.125
Hydrophobic surface: 166.136	Hydrophilic surface: 175.29

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.