NCID-ZINC01659351

MMsINC code: MMs02296973

• Type: Neutral
• Formula: C₂₁H₂₇N₇O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCN3CCN(CC3)c3ccccc3)c2nc1
• InChI: InChI=1/C21H27N7O4/c29-10-15-17(30)18(31)21(32-15)28-13-24-16-19(22-11-23-20(16)28)25-12-26-6-8-27(9-7-26)14-4-2-1-3-5-14/h1-5,11,13,15,17-18,21,29-31H,6-10,12H2,(H,22,23,25)/t15-,17+,18-,21-/m1/s1

Potential Energy
Epot(MMFF94)=177.539 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 441.492 g/mol
• logS: -2.51224
• SlogP: -0.2751
• Reactive groups: 0

Topological Properties

• Globularity: 0.0604846
• Sterimol/B1: 2.28739
• Sterimol/B2: 3.62377
• Sterimol/B3: 4.71666
• Sterimol/B4: 7.59717
• Sterimol/L: 20.6212

Surface and Volume Properties

• Accessible surface: 724.095
• Positive charged surface: 550.964
• Negative charged surface: 173.13
• Volume: 403.625
• Hydrophobic surface: 464.03
• Hydrophilic surface: 260.065

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: 1
• Oprea's lead like rule: 0