NCID-ZINC05395589

MMsINC code: MMs02458876

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

Potential Energy
Epot(MMFF94)=117.998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.379 g/mol
• logS: -1.69191
• SlogP: -0.8938
• Reactive groups: 0

Topological Properties

• Globularity: 0.0422158
• Sterimol/B1: 2.32646
• Sterimol/B2: 4.55253
• Sterimol/B3: 4.92711
• Sterimol/B4: 4.98882
• Sterimol/L: 17.9344

Surface and Volume Properties

• Accessible surface: 601.53
• Positive charged surface: 464.172
• Negative charged surface: 137.358
• Volume: 316.625
• Hydrophobic surface: 286.586
• Hydrophilic surface: 314.944

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