MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03537141

Type: Neutral
Formula: C₉H₁₂IN₃O₅

SMILES:

IC1=CN(C2OC(CO)C(O)C2O)C(=O)N=C1N

InChI:

InChI=1/C9H12IN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2071 kcal/mol

Physical Properties
Molecular Weight: 369.115 g/mol	logS: -1.94623	SlogP: -1.3965	Reactive groups: 0

Topological Properties
Globularity: 0.122719	Sterimol/B1: 2.99106	Sterimol/B2: 3.00315	Sterimol/B3: 4.92279
Sterimol/B4: 5.21848	Sterimol/L: 13.096

Surface and Volume Properties
Accessible surface: 460.261	Positive charged surface: 269.456	Negative charged surface: 190.805	Volume: 233
Hydrophobic surface: 213.036	Hydrophilic surface: 247.225

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.