MMsINC Database Search


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MMsINC code: MMs03076863

Type: Neutral
Formula: C₁₁H₁₆IN₅O₅

SMILES:

IC1(C)C(OC)N(C2OC(CO)C(N=[N+]=[N-])C2)C(=O)NC1=O

InChI:

InChI=1/C11H16IN5O5/c1-11(12)8(19)14-10(20)17(9(11)21-2)7-3-5(15-16-13)6(4-18)22-7/h5-7,9,18H,3-4H2,1-2H3,(H,14,19,20)/t5-,6+,7+,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9211 kcal/mol

Physical Properties
Molecular Weight: 425.183 g/mol	logS: -2.5309	SlogP: 0.9105	Reactive groups: 1

Topological Properties
Globularity: 0.155488	Sterimol/B1: 3.20265	Sterimol/B2: 4.59061	Sterimol/B3: 4.63896
Sterimol/B4: 5.74017	Sterimol/L: 12.7561

Surface and Volume Properties
Accessible surface: 529.93	Positive charged surface: 289	Negative charged surface: 240.93	Volume: 284.625
Hydrophobic surface: 286.019	Hydrophilic surface: 243.911

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.