AURORAFEINCHEMIE-ZINC02090306

MMsINC code: MMs00449404

• Type: Neutral
• Formula: C₂₀H₂₃N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1N1CC(CC1)c1ccccc1
• InChI: InChI=1/C20H23N5O5/c26-9-13-15(27)16(28)19(30-13)25-17-14(18(29)22-10-21-17)23-20(25)24-7-6-12(8-24)11-4-2-1-3-5-11/h1-5,10,12-13,15-16,19,26-28H,6-9H2,(H,21,22,29)/t12-,13+,15+,16+,19+/m1/s1

Potential Energy
Epot(MMFF94)=167.766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.434 g/mol
• logS: -3.19842
• SlogP: -0.0128
• Reactive groups: 0

Topological Properties

• Globularity: 0.0757745
• Sterimol/B1: 3.32819
• Sterimol/B2: 4.36021
• Sterimol/B3: 4.89231
• Sterimol/B4: 6.69167
• Sterimol/L: 17.7295

Surface and Volume Properties

• Accessible surface: 653.34
• Positive charged surface: 456.867
• Negative charged surface: 196.474
• Volume: 367.875
• Hydrophobic surface: 382.963
• Hydrophilic surface: 270.377

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0