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MMsINC code: MMs03916783

Type: Ionized
Formula: C₉H₁₃IN₃O₄+

SMILES:

IC1=CN(C2OC(C[NH3+])C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C9H12IN3O4/c10-4-3-13(9(16)12-8(4)15)7-1-5(14)6(2-11)17-7/h3,5-7,14H,1-2,11H2,(H,12,15,16)/p+1/t5-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.83241 kcal/mol

Physical Properties
Molecular Weight: 354.124 g/mol	logS: -2.01929	SlogP: -1.3587	Reactive groups: 0

Topological Properties
Globularity: 0.107607	Sterimol/B1: 3.41875	Sterimol/B2: 3.44053	Sterimol/B3: 4.59323
Sterimol/B4: 5.45951	Sterimol/L: 12.6858

Surface and Volume Properties
Accessible surface: 464.696	Positive charged surface: 276.291	Negative charged surface: 188.405	Volume: 231.625
Hydrophobic surface: 228.169	Hydrophilic surface: 236.527

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03916782
SIAL-ZINC04523419