NCID-ZINC05103907

MMsINC code: MMs02440247

• Type: Neutral
• Formula: C₁₂H₁₄N₈O₄
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)-c1[nH]nnn1
• InChI: InChI=1/C12H14N8O4/c13-9-6-4(10-16-18-19-17-10)1-20(11(6)15-3-14-9)12-8(23)7(22)5(2-21)24-12/h1,3,5,7-8,12,21-23H,2H2,(H2,13,14,15)(H,16,17,18,19)/t5-,7+,8-,12-/m0/s1

Potential Energy
Epot(MMFF94)=86.8262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.296 g/mol
• logS: -1.94168
• SlogP: -2.0994
• Reactive groups: 0

Topological Properties

• Globularity: 0.0750582
• Sterimol/B1: 3.41504
• Sterimol/B2: 3.77134
• Sterimol/B3: 5.13641
• Sterimol/B4: 6.59358
• Sterimol/L: 13.5513

Surface and Volume Properties

• Accessible surface: 523.661
• Positive charged surface: 342.768
• Negative charged surface: 141.638
• Volume: 270.125
• Hydrophobic surface: 187.096
• Hydrophilic surface: 336.565

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• 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: 1