MMsINC Database Search


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

MMsINC code: MMs02126213

Type: Neutral
Formula: C₉H₁₁N₃O₄

SMILES:

O1C2N3C=CC(N=C3OC2C(O)C1CO)=N

InChI:

InChI=1/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/b10-5-/t4-,6+,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0647 kcal/mol

Physical Properties
Molecular Weight: 225.204 g/mol	logS: -0.75416	SlogP: -1.37413	Reactive groups: 0

Topological Properties
Globularity: 0.197146	Sterimol/B1: 3.35202	Sterimol/B2: 3.40635	Sterimol/B3: 4.09124
Sterimol/B4: 4.72061	Sterimol/L: 11.6899

Surface and Volume Properties
Accessible surface: 399.828	Positive charged surface: 273.024	Negative charged surface: 126.804	Volume: 187.875
Hydrophobic surface: 189.019	Hydrophilic surface: 210.809

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02126214
LOPAC-ZINC04475052