PUBCHEM-ZINC01569762

MMsINC code: MMs02814813

• Type: Neutral
• Formula: C₁₁H₁₆N₆O₄
• SMILES: O1C(CCO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)N
• InChI: InChI=1/C11H16N6O4/c12-8-5-9(16-11(13)15-8)17(3-14-5)10-7(20)6(19)4(21-10)1-2-18/h3-4,6-7,10,18-20H,1-2H2,(H4,12,13,15,16)/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=45.161 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.287 g/mol
• logS: -1.48707
• SlogP: -1.9122
• Reactive groups: 0

Topological Properties

• Globularity: 0.0980261
• Sterimol/B1: 2.66567
• Sterimol/B2: 3.5078
• Sterimol/B3: 4.02964
• Sterimol/B4: 6.32472
• Sterimol/L: 14.6708

Surface and Volume Properties

• Accessible surface: 510.247
• Positive charged surface: 407.494
• Negative charged surface: 102.753
• Volume: 251.75
• Hydrophobic surface: 171.225
• Hydrophilic surface: 339.022

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