NCID-ZINC05395584

MMsINC code: MMs02458867

• Type: Neutral
• Formula: C₁₈H₂₁N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCCc3cc(O)c(O)cc3)c2nc1
• InChI: InChI=1/C18H21N5O6/c24-6-12-14(27)15(28)18(29-12)23-8-22-13-16(20-7-21-17(13)23)19-4-3-9-1-2-10(25)11(26)5-9/h1-2,5,7-8,12,14-15,18,24-28H,3-4,6H2,(H,19,20,21)/t12-,14+,15-,18-/m0/s1

Potential Energy
Epot(MMFF94)=117.767 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.395 g/mol
• logS: -2.14373
• SlogP: -0.40093
• Reactive groups: 0

Topological Properties

• Globularity: 0.0358258
• Sterimol/B1: 2.34278
• Sterimol/B2: 4.1975
• Sterimol/B3: 4.74323
• Sterimol/B4: 5.05249
• Sterimol/L: 21.1764

Surface and Volume Properties

• Accessible surface: 674.941
• Positive charged surface: 497.227
• Negative charged surface: 177.714
• Volume: 351.125
• Hydrophobic surface: 330.603
• Hydrophilic surface: 344.338

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0