NCID-ZINC04878211

MMsINC code: MMs02411532

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1N
• InChI: InChI=1/C10H13N5O5/c11-10-14-4-7(12-2-13-8(4)19)15(10)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H2,11,14)(H,12,13,19)/t3-,5+,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=91.2963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.244 g/mol
• logS: -0.93735
• SlogP: -2.4245
• Reactive groups: 0

Topological Properties

• Globularity: 0.174008
• Sterimol/B1: 2.64916
• Sterimol/B2: 2.98978
• Sterimol/B3: 4.27265
• Sterimol/B4: 6.98334
• Sterimol/L: 12.2254

Surface and Volume Properties

• Accessible surface: 455.03
• Positive charged surface: 329.922
• Negative charged surface: 125.108
• Volume: 229.25
• Hydrophobic surface: 121.884
• Hydrophilic surface: 333.146

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