MMsINC Database Search


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MMsINC code: MMs00008668

Type: Neutral
Formula: C₄H₃IN₂O₂

SMILES:

IC1=CNC(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.02577 kcal/mol

Physical Properties
Molecular Weight: 237.984 g/mol	logS: -2.28687	SlogP: 0.2111	Reactive groups: 0

Topological Properties
Globularity: 5.28479e-07	Sterimol/B1: 2.35736	Sterimol/B2: 2.35864	Sterimol/B3: 2.43015
Sterimol/B4: 5.18902	Sterimol/L: 10.1368

Surface and Volume Properties
Accessible surface: 291.703	Positive charged surface: 105.593	Negative charged surface: 186.11	Volume: 123.5
Hydrophobic surface: 139.368	Hydrophilic surface: 152.335

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

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Ions/Tautomers related molecules: no related molecules available.