PUBCHEM-ZINC04830799

MMsINC code: MMs03176827

• Type: Neutral
• Formula: C₁₃H₁₉N₅O₅
• SMILES: O1C(C(O)CO)C(CCO)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C13H19N5O5/c14-11-8-12(16-4-15-11)18(5-17-8)13-9(22)6(1-2-19)10(23-13)7(21)3-20/h4-7,9-10,13,19-22H,1-3H2,(H2,14,15,16)/t6-,7+,9+,10+,13-/m0/s1

Potential Energy
Epot(MMFF94)=115.979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.325 g/mol
• logS: -1.03824
• SlogP: -1.8859
• Reactive groups: 0

Topological Properties

• Globularity: 0.146361
• Sterimol/B1: 2.41617
• Sterimol/B2: 5.41191
• Sterimol/B3: 5.45917
• Sterimol/B4: 5.52863
• Sterimol/L: 14.3871

Surface and Volume Properties

• Accessible surface: 530.103
• Positive charged surface: 423.467
• Negative charged surface: 106.635
• Volume: 280.75
• Hydrophobic surface: 223.055
• Hydrophilic surface: 307.048

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