MMsINC Database Search


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

MMsINC code: MMs03826377

Type: Neutral
Formula: C₈H₄I₂N₂O

SMILES:

Ic1cc(I)cc2c1NC=NC2=O

InChI:

InChI=1/C8H4I2N2O/c9-4-1-5-7(6(10)2-4)11-3-12-8(5)13/h1-3H,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1281 kcal/mol

Physical Properties
Molecular Weight: 397.941 g/mol	logS: -4.07077	SlogP: 2.4898	Reactive groups: 0

Topological Properties
Globularity: 2.35537e-07	Sterimol/B1: 2.35752	Sterimol/B2: 2.35857	Sterimol/B3: 3.42592
Sterimol/B4: 7.15712	Sterimol/L: 11.7798

Surface and Volume Properties
Accessible surface: 389.1	Positive charged surface: 124.914	Negative charged surface: 264.186	Volume: 197.25
Hydrophobic surface: 282.072	Hydrophilic surface: 107.028

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.