NCID-ZINC04962213

MMsINC code: MMs02418878

• Type: Neutral
• Formula: C₁₇H₂₁N₅O₇
• SMILES: O1C(COC(=O)C)C(N(C(=O)C)C)C(OC(=O)C)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C17H21N5O7/c1-8(23)21(4)13-11(5-27-9(2)24)29-17(14(13)28-10(3)25)22-7-20-12-15(22)18-6-19-16(12)26/h6-7,11,13-14,17H,5H2,1-4H3,(H,18,19,26)/t11-,13+,14-,17+/m1/s1

Potential Energy
Epot(MMFF94)=94.0247 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.383 g/mol
• logS: -2.12735
• SlogP: -0.3791
• Reactive groups: 0

Topological Properties

• Globularity: 0.113042
• Sterimol/B1: 2.342
• Sterimol/B2: 3.4411
• Sterimol/B3: 4.50217
• Sterimol/B4: 9.56137
• Sterimol/L: 15.237

Surface and Volume Properties

• Accessible surface: 627.071
• Positive charged surface: 398.993
• Negative charged surface: 228.078
• Volume: 351
• Hydrophobic surface: 385.818
• Hydrophilic surface: 241.253

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