PUBCHEM-ZINC05141555

MMsINC code: MMs03213199

• Type: Neutral
• Formula: C₁₃H₁₉N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1CC(O)C
• InChI: InChI=1/C13H19N5O5/c1-5(20)2-7-17-8-11(14)15-4-16-12(8)18(7)13-10(22)9(21)6(3-19)23-13/h4-6,9-10,13,19-22H,2-3H2,1H3,(H2,14,15,16)/t5-,6+,9+,10+,13-/m0/s1

Potential Energy
Epot(MMFF94)=109.589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.325 g/mol
• logS: -0.9542
• SlogP: -1.96123
• Reactive groups: 0

Topological Properties

• Globularity: 0.195054
• Sterimol/B1: 2.35949
• Sterimol/B2: 3.83439
• Sterimol/B3: 4.99577
• Sterimol/B4: 8.90076
• Sterimol/L: 12.8391

Surface and Volume Properties

• Accessible surface: 528.161
• Positive charged surface: 410.319
• Negative charged surface: 117.842
• Volume: 282.5
• Hydrophobic surface: 205.128
• Hydrophilic surface: 323.033

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1