NCID-ZINC01703901

MMsINC code: MMs02332846

• Type: Neutral
• Formula: C₂₀H₂₀N₆O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(NCc2cc3c(nc(nc3N)N)cc2)cc1)CC(O)=O
• InChI: InChI=1/C20H20N6O5/c21-17-13-7-10(1-6-14(13)25-20(22)26-17)9-23-12-4-2-11(3-5-12)18(29)24-15(19(30)31)8-16(27)28/h1-7,15,23H,8-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=44.6573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.417 g/mol
• logS: -4.07327
• SlogP: 1.3304
• Reactive groups: 0

Topological Properties

• Globularity: 0.0347609
• Sterimol/B1: 2.40011
• Sterimol/B2: 3.05948
• Sterimol/B3: 5.16056
• Sterimol/B4: 6.71472
• Sterimol/L: 21.7515

Surface and Volume Properties

• Accessible surface: 703.565
• Positive charged surface: 429.626
• Negative charged surface: 268.484
• Volume: 371.375
• Hydrophobic surface: 294.826
• Hydrophilic surface: 408.739

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0