MMsINC Database Search


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MMsINC code: MMs00505290

Type: Neutral
Formula: C₉H₁₁IN₂O₅

SMILES:

IC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3218 kcal/mol

Physical Properties
Molecular Weight: 354.1 g/mol	logS: -2.14978	SlogP: -0.6083	Reactive groups: 0

Topological Properties
Globularity: 0.0691655	Sterimol/B1: 3.11015	Sterimol/B2: 3.11153	Sterimol/B3: 4.66883
Sterimol/B4: 5.42343	Sterimol/L: 12.4132

Surface and Volume Properties
Accessible surface: 451.39	Positive charged surface: 244.131	Negative charged surface: 207.259	Volume: 221.75
Hydrophobic surface: 240.11	Hydrophilic surface: 211.28

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.