NCID-ZINC04963024

MMsINC code: MMs02419652

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2c(nc1)ncnc2NC
• InChI: InChI=1/C11H15N5O4/c1-12-9-6-10(14-3-13-9)15-4-16(6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7+,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=75.8128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.272 g/mol
• logS: -1.03826
• SlogP: -1.425
• Reactive groups: 0

Topological Properties

• Globularity: 0.076266
• Sterimol/B1: 2.46014
• Sterimol/B2: 2.47907
• Sterimol/B3: 4.00014
• Sterimol/B4: 6.89842
• Sterimol/L: 13.2869

Surface and Volume Properties

• Accessible surface: 461.716
• Positive charged surface: 362.039
• Negative charged surface: 99.6767
• Volume: 241.25
• Hydrophobic surface: 222.848
• Hydrophilic surface: 238.868

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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