PUBCHEM-ZINC05389849

MMsINC code: MMs03255585

• Type: Neutral
• Formula: C₁₃H₁₉N₇O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NN=C(C)C
• InChI: InChI=1/C13H19N7O4/c1-5(2)18-19-13-17-7-10(14)15-4-16-11(7)20(13)12-9(23)8(22)6(3-21)24-12/h4,6,8-9,12,21-23H,3H2,1-2H3,(H,17,19)(H2,14,15,16)/t6-,8+,9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=97.8068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.34 g/mol
• logS: -1.73207
• SlogP: -1.0768
• Reactive groups: 0

Topological Properties

• Globularity: 0.119888
• Sterimol/B1: 4.09144
• Sterimol/B2: 4.13497
• Sterimol/B3: 4.37692
• Sterimol/B4: 7.06608
• Sterimol/L: 12.9315

Surface and Volume Properties

• Accessible surface: 553.659
• Positive charged surface: 408.886
• Negative charged surface: 144.773
• Volume: 295.75
• Hydrophobic surface: 236.316
• Hydrophilic surface: 317.343

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