MMsINC Database Search


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MMsINC code: MMs00584378

Type: Neutral
Formula: C₈H₈IN₃O₂

SMILES:

Ic1ccc(NC(=O)NC(=O)N)cc1

InChI:

InChI=1/C8H8IN3O2/c9-5-1-3-6(4-2-5)11-8(14)12-7(10)13/h1-4H,(H4,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.42169 kcal/mol

Physical Properties
Molecular Weight: 305.075 g/mol	logS: -2.75423	SlogP: 1.4914	Reactive groups: 0

Topological Properties
Globularity: 0.0144778	Sterimol/B1: 2.097	Sterimol/B2: 2.9326	Sterimol/B3: 2.9361
Sterimol/B4: 4.77301	Sterimol/L: 14.902

Surface and Volume Properties
Accessible surface: 417.795	Positive charged surface: 200.866	Negative charged surface: 216.928	Volume: 192.875
Hydrophobic surface: 238.169	Hydrophilic surface: 179.626

Pharmacophoric Properties
Hydrogen bond donors: 3	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.