NCID-ZINC03870923

MMsINC code: MMs02381366

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2c(nc1)c(ncc2)N
• InChI: InChI=1/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8+,9+,11-/m0/s1

Potential Energy
Epot(MMFF94)=92.1436 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 266.257 g/mol
• logS: -0.03718
• SlogP: -1.2795
• Reactive groups: 0

Topological Properties

• Globularity: 0.0980349
• Sterimol/B1: 2.60457
• Sterimol/B2: 2.69503
• Sterimol/B3: 4.70865
• Sterimol/B4: 5.20133
• Sterimol/L: 13.732

Surface and Volume Properties

• Accessible surface: 453.883
• Positive charged surface: 353.16
• Negative charged surface: 100.723
• Volume: 229.75
• Hydrophobic surface: 212.15
• Hydrophilic surface: 241.733

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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