NCID-ZINC04877208

MMsINC code: MMs02411331

• Type: Neutral
• Formula: C₁₅H₁₈N₄O₇
• SMILES: O1C(COC(=O)C)C(OC)C(OC(=O)C)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C15H18N4O7/c1-7(20)24-4-9-11(23-3)12(25-8(2)21)15(26-9)19-6-18-10-13(19)16-5-17-14(10)22/h5-6,9,11-12,15H,4H2,1-3H3,(H,16,17,22)/t9-,11-,12+,15-/m1/s1

Potential Energy
Epot(MMFF94)=80.5221 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.33 g/mol
• logS: -2.19605
• SlogP: -0.211
• Reactive groups: 0

Topological Properties

• Globularity: 0.120397
• Sterimol/B1: 2.36444
• Sterimol/B2: 4.08187
• Sterimol/B3: 4.31145
• Sterimol/B4: 8.28437
• Sterimol/L: 15.764

Surface and Volume Properties

• Accessible surface: 588.891
• Positive charged surface: 408.944
• Negative charged surface: 179.947
• Volume: 313.375
• Hydrophobic surface: 375.362
• Hydrophilic surface: 213.529

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 1