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COMBIBLOCK-ZINC04352766

MMsINC code: MMs01120392

Type: Neutral
Formula: C₄H₆IN₂+

SMILES:

Ic1[nH]c[nH+]c1C

InChI:

InChI=1/C4H5IN2/c1-3-4(5)7-2-6-3/h2H,1H3,(H,6,7)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.32941 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 209.01 g/mol	logS: -1.58088	SlogP: 0.74182	Reactive groups: 0

Topological Properties
Globularity: 0.0415692	Sterimol/B1: 2.37745	Sterimol/B2: 2.37745	Sterimol/B3: 3.25297
Sterimol/B4: 5.59029	Sterimol/L: 7.9119

Surface and Volume Properties
Accessible surface: 295.095	Positive charged surface: 170.113	Negative charged surface: 124.982	Volume: 122.75
Hydrophobic surface: 203.374	Hydrophilic surface: 91.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules

MMs01120393
COMBIBLOCK-ZINC04352766