MMsINC Database Search


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MMsINC code: MMs01390202

Type: Neutral
Formula: C₁₂H₁₁IN₂O₃

SMILES:

Ic1ccc(NC(=O)CN2C(=O)CCC2=O)cc1

InChI:

InChI=1/C12H11IN2O3/c13-8-1-3-9(4-2-8)14-10(16)7-15-11(17)5-6-12(15)18/h1-4H,5-7H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9388 kcal/mol

Physical Properties
Molecular Weight: 358.135 g/mol	logS: -2.94506	SlogP: 1.3787	Reactive groups: 0

Topological Properties
Globularity: 0.0681651	Sterimol/B1: 3.41204	Sterimol/B2: 3.51376	Sterimol/B3: 3.97302
Sterimol/B4: 4.67601	Sterimol/L: 15.4316

Surface and Volume Properties
Accessible surface: 494.84	Positive charged surface: 235.305	Negative charged surface: 259.534	Volume: 244.5
Hydrophobic surface: 370.101	Hydrophilic surface: 124.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.