MMsINC Database Search


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

MMsINC code: MMs02316120

Type: Neutral
Formula: C₄H₃IN₂O₂

SMILES:

IC=1NC(=O)NC(=O)C=1

InChI:

InChI=1/C4H3IN2O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H2,6,7,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-32.749 kcal/mol

Physical Properties
Molecular Weight: 237.984 g/mol	logS: -2.57608	SlogP: 0.2111	Reactive groups: 0

Topological Properties
Globularity: 6.04353e-07	Sterimol/B1: 2.3576	Sterimol/B2: 2.3584	Sterimol/B3: 2.86447
Sterimol/B4: 5.06567	Sterimol/L: 9.45965

Surface and Volume Properties
Accessible surface: 295.56	Positive charged surface: 102.538	Negative charged surface: 193.021	Volume: 123.75
Hydrophobic surface: 141.018	Hydrophilic surface: 154.542

Pharmacophoric Properties
Hydrogen bond donors: 2	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.