NCID-ZINC05386591

MMsINC code: MMs02457751

• Type: Neutral
• Formula: C₁₇H₂₁N₅O₇
• SMILES: O1C(C2OC(OC2C1n1c2N=CNC(=O)c2nc1)(C)C)C(=O)NCC(OCC)=O
• InChI: InChI=1/C17H21N5O7/c1-4-26-8(23)5-18-15(25)11-10-12(29-17(2,3)28-10)16(27-11)22-7-21-9-13(22)19-6-20-14(9)24/h6-7,10-12,16H,4-5H2,1-3H3,(H,18,25)(H,19,20,24)/t10-,11+,12+,16-/m1/s1

Potential Energy
Epot(MMFF94)=106.803 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.383 g/mol
• logS: -3.2748
• SlogP: -0.5214
• Reactive groups: 1

Topological Properties

• Globularity: 0.0813043
• Sterimol/B1: 3.21703
• Sterimol/B2: 3.95789
• Sterimol/B3: 4.97488
• Sterimol/B4: 6.70838
• Sterimol/L: 19.3412

Surface and Volume Properties

• Accessible surface: 661.698
• Positive charged surface: 459.474
• Negative charged surface: 202.224
• Volume: 348.5
• Hydrophobic surface: 344.547
• Hydrophilic surface: 317.151

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1