MMsINC Database Search


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MMsINC code: MMs02259186

Type: Neutral
Formula: C₅H₅IN₂O₂

SMILES:

ICC1=CNC(=O)NC1=O

InChI:

InChI=1/C5H5IN2O2/c6-1-3-2-7-5(10)8-4(3)9/h2H,1H2,(H2,7,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.7225 kcal/mol

Physical Properties
Molecular Weight: 252.011 g/mol	logS: -2.23091	SlogP: 0.1447	Reactive groups: 1

Topological Properties
Globularity: 0.082188	Sterimol/B1: 2.26821	Sterimol/B2: 2.42872	Sterimol/B3: 4.17216
Sterimol/B4: 5.18979	Sterimol/L: 10.3946

Surface and Volume Properties
Accessible surface: 319.707	Positive charged surface: 136.369	Negative charged surface: 183.338	Volume: 140.375
Hydrophobic surface: 172.734	Hydrophilic surface: 146.973

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.