MMsINC Database Search


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MMsINC code: MMs03102272

Type: Neutral
Formula: C₉H₁₂IN₃O₄

SMILES:

IC1=CN(C2OC(CO)C(O)C2)C(=O)N=C1N

InChI:

InChI=1/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9342 kcal/mol

Physical Properties
Molecular Weight: 353.116 g/mol	logS: -2.35054	SlogP: -0.3673	Reactive groups: 0

Topological Properties
Globularity: 0.130766	Sterimol/B1: 3.04925	Sterimol/B2: 3.30654	Sterimol/B3: 4.17931
Sterimol/B4: 4.79758	Sterimol/L: 13.1234

Surface and Volume Properties
Accessible surface: 451.416	Positive charged surface: 258.695	Negative charged surface: 192.721	Volume: 229.125
Hydrophobic surface: 236.975	Hydrophilic surface: 214.441

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.