NCID-ZINC05883172

MMsINC code: MMs02509391

• Type: Neutral
• Formula: C₁₀H₁₅N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1nc(nc1)C(NCC(O)=O)=N
• InChI: InChI=1/C10H15N5O6/c11-8(12-1-5(17)18)9-13-3-15(14-9)10-7(20)6(19)4(2-16)21-10/h3-4,6-7,10,16,19-20H,1-2H2,(H2,11,12)(H,17,18)/t4-,6+,7-,10+/m0/s1

Potential Energy
Epot(MMFF94)=105.475 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.259 g/mol
• logS: 0.38347
• SlogP: -3.01533
• Reactive groups: 0

Topological Properties

• Globularity: 0.0897888
• Sterimol/B1: 3.44678
• Sterimol/B2: 3.86666
• Sterimol/B3: 4.41499
• Sterimol/B4: 4.55628
• Sterimol/L: 15.7432

Surface and Volume Properties

• Accessible surface: 513.331
• Positive charged surface: 374.14
• Negative charged surface: 139.19
• Volume: 250.25
• Hydrophobic surface: 173.736
• Hydrophilic surface: 339.595

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0