PUBCHEM-ZINC03875158

MMsINC code: MMs03082830

• Type: Neutral
• Formula: C₁₅H₂₁N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NC\C=C(/CO)\C)c2nc1
• InChI: InChI=1/C15H21N5O5/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/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11+,12+,15-/m0/s1

Potential Energy
Epot(MMFF94)=98.1157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.363 g/mol
• logS: -1.35849
• SlogP: -1.1162
• Reactive groups: 0

Topological Properties

• Globularity: 0.0470006
• Sterimol/B1: 2.58787
• Sterimol/B2: 4.82623
• Sterimol/B3: 5.00852
• Sterimol/B4: 5.30396
• Sterimol/L: 18.3499

Surface and Volume Properties

• Accessible surface: 612.137
• Positive charged surface: 489.349
• Negative charged surface: 122.788
• Volume: 314.25
• Hydrophobic surface: 309.725
• Hydrophilic surface: 302.412

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: 0
• Oprea's lead like rule: 1