NCID-ZINC05103908

MMsINC code: MMs02440249

• 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)=102.248 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: 0.0757461
• Sterimol/B1: 2.83652
• Sterimol/B2: 3.78577
• Sterimol/B3: 5.51138
• Sterimol/B4: 6.3167
• Sterimol/L: 12.9272

Surface and Volume Properties

• Accessible surface: 505.659
• Positive charged surface: 330.005
• Negative charged surface: 136.99
• Volume: 268.875
• Hydrophobic surface: 178.145
• Hydrophilic surface: 327.514

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