PUBCHEM-ZINC04544024

MMsINC code: MMs03131646

• Type: Neutral
• Formula: C₁₅H₂₃N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCCC(CO)C)c2nc1
• InChI: InChI=1/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8-,9-,11+,12+,15+/m0/s1

Potential Energy
Epot(MMFF94)=110.996 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.379 g/mol
• logS: -1.44103
• SlogP: -1.0363
• Reactive groups: 0

Topological Properties

• Globularity: 0.0336395
• Sterimol/B1: 2.40275
• Sterimol/B2: 4.33718
• Sterimol/B3: 4.5586
• Sterimol/B4: 5.53181
• Sterimol/L: 18.8129

Surface and Volume Properties

• Accessible surface: 615.16
• Positive charged surface: 486.039
• Negative charged surface: 129.121
• Volume: 318.875
• Hydrophobic surface: 296.784
• Hydrophilic surface: 318.376

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