NCID-ZINC01710431

MMsINC code: MMs02337589

• Type: Neutral
• Formula: C₁₆H₂₅N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCCCC)c2nc1
• InChI: InChI=1/C16H25N5O4/c1-2-3-4-5-6-17-14-11-15(19-8-18-14)21(9-20-11)16-13(24)12(23)10(7-22)25-16/h8-10,12-13,16,22-24H,2-7H2,1H3,(H,17,18,19)/t10-,12+,13+,16+/m0/s1

Potential Energy
Epot(MMFF94)=99.8757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.407 g/mol
• logS: -3.1129
• SlogP: 0.5255
• Reactive groups: 0

Topological Properties

• Globularity: 0.0238273
• Sterimol/B1: 3.16922
• Sterimol/B2: 3.38217
• Sterimol/B3: 3.73512
• Sterimol/B4: 6.74831
• Sterimol/L: 20.3828

Surface and Volume Properties

• Accessible surface: 632.692
• Positive charged surface: 504.947
• Negative charged surface: 127.744
• Volume: 328.75
• Hydrophobic surface: 364.599
• Hydrophilic surface: 268.093

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