NCID-ZINC01716590

MMsINC code: MMs02342190

• Type: Neutral
• Formula: C₁₂H₁₇N₅O₅
• SMILES: O1C(C(O)CO)C(CO)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C12H17N5O5/c13-10-7-11(15-3-14-10)17(4-16-7)12-8(21)5(1-18)9(22-12)6(20)2-19/h3-6,8-9,12,18-21H,1-2H2,(H2,13,14,15)/t5-,6+,8+,9-,12+/m1/s1

Potential Energy
Epot(MMFF94)=84.522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.298 g/mol
• logS: -0.83647
• SlogP: -2.276
• Reactive groups: 0

Topological Properties

• Globularity: 0.0669561
• Sterimol/B1: 2.097
• Sterimol/B2: 4.24849
• Sterimol/B3: 4.40987
• Sterimol/B4: 6.40203
• Sterimol/L: 14.44

Surface and Volume Properties

• Accessible surface: 513.479
• Positive charged surface: 408.081
• Negative charged surface: 105.399
• Volume: 265.875
• Hydrophobic surface: 196.451
• Hydrophilic surface: 317.028

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1