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MMsINC code: MMs02381578

Type: Neutral
Formula: C₉H₁₃N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=NC(C(=O)N)C1=O

InChI:

InChI=1/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-6,9,13-15H,1H2,(H2,10,16)/t3-,4+,5+,6-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6873 kcal/mol

Physical Properties
Molecular Weight: 259.218 g/mol	logS: -0.02747	SlogP: -3.8502	Reactive groups: 0

Topological Properties
Globularity: 0.0744693	Sterimol/B1: 2.67382	Sterimol/B2: 3.00397	Sterimol/B3: 3.98769
Sterimol/B4: 5.58621	Sterimol/L: 12.7867

Surface and Volume Properties
Accessible surface: 433.813	Positive charged surface: 300.14	Negative charged surface: 133.673	Volume: 208.875
Hydrophobic surface: 119.626	Hydrophilic surface: 314.187

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0

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Ions/Tautomers related molecules

MMs02381579
NCID-ZINC03873266