NCID-ZINC05493260

MMsINC code: MMs02466693

• Type: Neutral
• Formula: C₁₈H₁₉N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc(c2nc1)CC(=O)c1ccccc1)N
• InChI: InChI=1/C18H19N5O5/c19-18-21-10(6-11(25)9-4-2-1-3-5-9)13-16(22-18)23(8-20-13)17-15(27)14(26)12(7-24)28-17/h1-5,8,12,14-15,17,24,26-27H,6-7H2,(H2,19,21,22)/t12-,14+,15+,17-/m0/s1

Potential Energy
Epot(MMFF94)=96.7793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.38 g/mol
• logS: -3.54036
• SlogP: -0.45913
• Reactive groups: 0

Topological Properties

• Globularity: 0.0647815
• Sterimol/B1: 3.27597
• Sterimol/B2: 3.82811
• Sterimol/B3: 3.9477
• Sterimol/B4: 8.14122
• Sterimol/L: 18.2103

Surface and Volume Properties

• Accessible surface: 642.783
• Positive charged surface: 449.9
• Negative charged surface: 192.883
• Volume: 337.625
• Hydrophobic surface: 365.268
• Hydrophilic surface: 277.515

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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