NCID-ZINC05545251

MMsINC code: MMs02473615

• Type: Neutral
• Formula: C₁₃H₁₈N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)\N=C\N(C)C
• InChI: InChI=1/C13H18N6O5/c1-18(2)4-15-13-16-10-7(11(23)17-13)14-5-19(10)12-9(22)8(21)6(3-20)24-12/h4-6,8-9,12,20-22H,3H2,1-2H3,(H,16,17,23)/b15-4+/t6-,8+,9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=63.8572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.324 g/mol
• logS: -0.83204
• SlogP: -2.0891
• Reactive groups: 0

Topological Properties

• Globularity: 0.0588303
• Sterimol/B1: 3.67514
• Sterimol/B2: 3.69481
• Sterimol/B3: 4.02958
• Sterimol/B4: 7.40763
• Sterimol/L: 16.0477

Surface and Volume Properties

• Accessible surface: 569.149
• Positive charged surface: 454.983
• Negative charged surface: 114.166
• Volume: 291.125
• Hydrophobic surface: 303.22
• Hydrophilic surface: 265.929

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1