NCID-ZINC04963011

MMsINC code: MMs02419637

• Type: Neutral
• Formula: C₁₂H₁₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1N=CNC2=O)C(N)=N
• InChI: InChI=1/C12H15N5O5/c13-9(14)4-1-17(10-6(4)11(21)16-3-15-10)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H3,13,14)(H,15,16,21)/t5-,7+,8-,12-/m0/s1

Potential Energy
Epot(MMFF94)=64.8593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.282 g/mol
• logS: -0.75369
• SlogP: -2.11763
• Reactive groups: 0

Topological Properties

• Globularity: 0.0977788
• Sterimol/B1: 2.58562
• Sterimol/B2: 3.08418
• Sterimol/B3: 4.06578
• Sterimol/B4: 7.7476
• Sterimol/L: 13.2114

Surface and Volume Properties

• Accessible surface: 508.232
• Positive charged surface: 362.263
• Negative charged surface: 145.969
• Volume: 258.875
• Hydrophobic surface: 139.174
• Hydrophilic surface: 369.058

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0