PUBCHEM-ZINC05011531

MMsINC code: MMs03189223

• Type: Neutral
• Formula: C₁₂H₁₆N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2c(C(=O)N)c1N
• InChI: InChI=1/C12H16N6O5/c13-8-4-5(10(15)22)9(14)18(11(4)17-2-16-8)12-7(21)6(20)3(1-19)23-12/h2-3,6-7,12,19-21H,1,14H2,(H2,15,22)(H2,13,16,17)/t3-,6+,7-,12-/m0/s1

Potential Energy
Epot(MMFF94)=77.1985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.297 g/mol
• logS: -1.5897
• SlogP: -2.5984
• Reactive groups: 0

Topological Properties

• Globularity: 0.112495
• Sterimol/B1: 2.50829
• Sterimol/B2: 3.09181
• Sterimol/B3: 4.50789
• Sterimol/B4: 8.01104
• Sterimol/L: 13.7779

Surface and Volume Properties

• Accessible surface: 514.352
• Positive charged surface: 365.232
• Negative charged surface: 144.124
• Volume: 269.25
• Hydrophobic surface: 127.682
• Hydrophilic surface: 386.67

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