PUBCHEM-ZINC05011753

MMsINC code: MMs03189265

• Type: Neutral
• Formula: C₁₂H₁₆N₆O₄
• SMILES: O1C(CCC(=O)N)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C12H16N6O4/c13-6(19)2-1-5-8(20)9(21)12(22-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2H2,(H2,13,19)(H2,14,15,16)/t5-,8+,9+,12+/m0/s1

Potential Energy
Epot(MMFF94)=85.5865 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.298 g/mol
• logS: -1.52747
• SlogP: -1.6113
• Reactive groups: 0

Topological Properties

• Globularity: 0.056361
• Sterimol/B1: 2.52281
• Sterimol/B2: 4.31825
• Sterimol/B3: 4.73794
• Sterimol/B4: 5.16482
• Sterimol/L: 15.1729

Surface and Volume Properties

• Accessible surface: 514.13
• Positive charged surface: 385.923
• Negative charged surface: 128.207
• Volume: 262.375
• Hydrophobic surface: 159.046
• Hydrophilic surface: 355.084

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1