NCID-ZINC05538932

MMsINC code: MMs02471048

• Type: Neutral
• Formula: C₁₂H₁₆N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1CC(=O)N
• InChI: InChI=1/C12H16N6O5/c13-5(20)1-6-17-7-10(14)15-3-16-11(7)18(6)12-9(22)8(21)4(2-19)23-12/h3-4,8-9,12,19,21-22H,1-2H2,(H2,13,20)(H2,14,15,16)/t4-,8+,9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=88.096 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.297 g/mol
• logS: -1.10809
• SlogP: -2.85673
• Reactive groups: 0

Topological Properties

• Globularity: 0.151462
• Sterimol/B1: 2.26787
• Sterimol/B2: 3.07122
• Sterimol/B3: 4.41305
• Sterimol/B4: 9.53911
• Sterimol/L: 12.3528

Surface and Volume Properties

• Accessible surface: 520.331
• Positive charged surface: 403.243
• Negative charged surface: 117.088
• Volume: 267.625
• Hydrophobic surface: 149.845
• Hydrophilic surface: 370.486

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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