NCID-ZINC04522663

MMsINC code: MMs02389311

• Type: Neutral
• Formula: C₁₁H₁₆N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)NC
• InChI: InChI=1/C11H16N6O4/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/t4-,6+,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=67.0853 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.287 g/mol
• logS: -1.36088
• SlogP: -1.8428
• Reactive groups: 0

Topological Properties

• Globularity: 0.0747264
• Sterimol/B1: 2.48883
• Sterimol/B2: 3.40699
• Sterimol/B3: 4.45666
• Sterimol/B4: 6.72653
• Sterimol/L: 14.7402

Surface and Volume Properties

• Accessible surface: 515.633
• Positive charged surface: 434.686
• Negative charged surface: 80.9473
• Volume: 255.875
• Hydrophobic surface: 233.837
• Hydrophilic surface: 281.796

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1