MMsINC Database Search


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MMsINC code: MMs03947908

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4427 kcal/mol

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

Topological Properties
Globularity: 0.092537	Sterimol/B1: 3.3392	Sterimol/B2: 3.41572	Sterimol/B3: 4.40024
Sterimol/B4: 5.16252	Sterimol/L: 12.6113

Surface and Volume Properties
Accessible surface: 448.891	Positive charged surface: 244.826	Negative charged surface: 204.066	Volume: 222.5
Hydrophobic surface: 237.337	Hydrophilic surface: 211.554

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.