NCID-ZINC05459596

MMsINC code: MMs02463593

• Type: Neutral
• Formula: C₂₀H₂₂N₆O₇
• SMILES: O1C(CNC(=O)CNC(OCc2ccccc2)=O)C(O)C(O)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C20H22N6O7/c27-13(7-22-20(31)32-8-11-4-2-1-3-5-11)21-6-12-15(28)16(29)19(33-12)26-10-25-14-17(26)23-9-24-18(14)30/h1-5,9-10,12,15-16,19,28-29H,6-8H2,(H,21,27)(H,22,31)(H,23,24,30)/t12-,15-,16-,19+/m0/s1

Potential Energy
Epot(MMFF94)=107.674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.431 g/mol
• logS: -3.00713
• SlogP: -0.69
• Reactive groups: 0

Topological Properties

• Globularity: 0.0287667
• Sterimol/B1: 3.60952
• Sterimol/B2: 3.71102
• Sterimol/B3: 3.79745
• Sterimol/B4: 5.29812
• Sterimol/L: 24.2348

Surface and Volume Properties

• Accessible surface: 748.762
• Positive charged surface: 501.29
• Negative charged surface: 247.472
• Volume: 393.5
• Hydrophobic surface: 402.931
• Hydrophilic surface: 345.831

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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