MMsINC Database Search


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MMsINC code: MMs02100744

Type: Neutral
Formula: C₆H₆IN₃O

SMILES:

Ic1ccc(nc1)NC(=O)N

InChI:

InChI=1/C6H6IN3O/c7-4-1-2-5(9-3-4)10-6(8)11/h1-3H,(H3,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.96098 kcal/mol

Physical Properties
Molecular Weight: 263.038 g/mol	logS: -1.57882	SlogP: 1.1768	Reactive groups: 0

Topological Properties
Globularity: 0.000566422	Sterimol/B1: 2.32271	Sterimol/B2: 2.39329	Sterimol/B3: 2.82009
Sterimol/B4: 4.83971	Sterimol/L: 12.5799

Surface and Volume Properties
Accessible surface: 355.028	Positive charged surface: 181.541	Negative charged surface: 173.487	Volume: 157.25
Hydrophobic surface: 214.131	Hydrophilic surface: 140.897

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.