PUBCHEM-ZINC03802212

MMsINC code: MMs03076702

• Type: Neutral
• Formula: C₁₆H₂₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(OCCCCCC)nc(N)c2nc1
• InChI: InChI=1/C16H25N5O5/c1-2-3-4-5-6-25-16-19-13(17)10-14(20-16)21(8-18-10)15-12(24)11(23)9(7-22)26-15/h8-9,11-12,15,22-24H,2-7H2,1H3,(H2,17,19,20)/t9-,11-,12-,15-/m1/s1

Potential Energy
Epot(MMFF94)=73.9384 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.406 g/mol
• logS: -3.68944
• SlogP: 0.0746
• Reactive groups: 0

Topological Properties

• Globularity: 0.0223872
• Sterimol/B1: 3.15967
• Sterimol/B2: 3.56234
• Sterimol/B3: 3.59832
• Sterimol/B4: 7.86223
• Sterimol/L: 21.5125

Surface and Volume Properties

• Accessible surface: 670.215
• Positive charged surface: 536.33
• Negative charged surface: 133.885
• Volume: 338.375
• Hydrophobic surface: 368.143
• Hydrophilic surface: 302.072

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