PUBCHEM-ZINC05392891

MMsINC code: MMs03256044

• Type: Neutral
• Formula: C₁₃H₁₈N₈O₆
• SMILES: O1C(C(O)CNC(=O)N(N=O)C)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C13H18N8O6/c1-20(19-26)13(25)15-2-5(22)9-7(23)8(24)12(27-9)21-4-18-6-10(14)16-3-17-11(6)21/h3-5,7-9,12,22-24H,2H2,1H3,(H,15,25)(H2,14,16,17)/t5-,7+,8-,9-,12+/m0/s1

Potential Energy
Epot(MMFF94)=104.281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.337 g/mol
• logS: -1.40982
• SlogP: -2.1931
• Reactive groups: 0

Topological Properties

• Globularity: 0.0584904
• Sterimol/B1: 2.90601
• Sterimol/B2: 3.23371
• Sterimol/B3: 4.17669
• Sterimol/B4: 6.13188
• Sterimol/L: 18.0795

Surface and Volume Properties

• Accessible surface: 596.953
• Positive charged surface: 430.631
• Negative charged surface: 166.321
• Volume: 312.875
• Hydrophobic surface: 279.601
• Hydrophilic surface: 317.352

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 1