NCID-ZINC01743293

MMsINC code: MMs02360011

• Type: Neutral
• Formula: C₁₇H₂₃N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2NCC=C(C)C)C(=O)N
• InChI: InChI=1/C17H23N5O5/c1-8(2)3-4-19-15-11-9(14(18)26)5-22(16(11)21-7-20-15)17-13(25)12(24)10(6-23)27-17/h3,5,7,10,12-13,17,23-25H,4,6H2,1-2H3,(H2,18,26)(H,19,20,21)/t10-,12+,13+,17+/m0/s1

Potential Energy
Epot(MMFF94)=100.155 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.401 g/mol
• logS: -2.79017
• SlogP: -0.3847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0532789
• Sterimol/B1: 2.22702
• Sterimol/B2: 4.40744
• Sterimol/B3: 4.86922
• Sterimol/B4: 6.09971
• Sterimol/L: 17.3149

Surface and Volume Properties

• Accessible surface: 631.247
• Positive charged surface: 450.74
• Negative charged surface: 175.022
• Volume: 339.625
• Hydrophobic surface: 309.429
• Hydrophilic surface: 321.818

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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