NCID-ZINC05086451

MMsINC code: MMs02439438

• Type: Neutral
• Formula: C₁₂H₁₆N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c/2c1N=CN\C\2=N\N)C(=O)N
• InChI: InChI=1/C12H16N6O5/c13-9(22)4-1-18(11-6(4)10(17-14)15-3-16-11)12-8(21)7(20)5(2-19)23-12/h1,3,5,7-8,12,19-21H,2,14H2,(H2,13,22)(H,15,16,17)/t5-,7+,8+,12+/m0/s1

Potential Energy
Epot(MMFF94)=126.021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.297 g/mol
• logS: -0.73362
• SlogP: -2.8227
• Reactive groups: 0

Topological Properties

• Globularity: 0.0495109
• Sterimol/B1: 2.9008
• Sterimol/B2: 3.75894
• Sterimol/B3: 4.93358
• Sterimol/B4: 5.93922
• Sterimol/L: 14.1645

Surface and Volume Properties

• Accessible surface: 515.553
• Positive charged surface: 365.248
• Negative charged surface: 150.306
• Volume: 269.625
• Hydrophobic surface: 124.97
• Hydrophilic surface: 390.583

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