MMsINC Database Search


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MMsINC code: MMs02628665

Type: Neutral
Formula: C₉H₁₁IN₂O₄

SMILES:

IC1=CN(C2OC(CC2)CO)C(=O)NC1=O

InChI:

InChI=1/C9H11IN2O4/c10-6-3-12(9(15)11-8(6)14)7-2-1-5(4-13)16-7/h3,5,7,13H,1-2,4H2,(H,11,14,15)/t5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2815 kcal/mol

Physical Properties
Molecular Weight: 338.101 g/mol	logS: -2.55409	SlogP: 0.4209	Reactive groups: 0

Topological Properties
Globularity: 0.0816766	Sterimol/B1: 3.00857	Sterimol/B2: 3.54497	Sterimol/B3: 5.01712
Sterimol/B4: 5.46433	Sterimol/L: 11.5814

Surface and Volume Properties
Accessible surface: 431.512	Positive charged surface: 234.15	Negative charged surface: 197.361	Volume: 214.75
Hydrophobic surface: 263.817	Hydrophilic surface: 167.695

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.