NCID-ZINC04705856

MMsINC code: MMs02394504

• Type: Neutral
• Formula: C₉H₁₂N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1nnc2c1N=C(NC2=O)N
• InChI: InChI=1/C9H12N6O5/c10-9-11-6-3(7(19)12-9)13-14-15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H3,10,11,12,19)/t2-,4+,5-,8+/m0/s1

Potential Energy
Epot(MMFF94)=67.8469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.232 g/mol
• logS: -0.01774
• SlogP: -3.3253
• Reactive groups: 0

Topological Properties

• Globularity: 0.100582
• Sterimol/B1: 2.47197
• Sterimol/B2: 3.67115
• Sterimol/B3: 4.50229
• Sterimol/B4: 4.80313
• Sterimol/L: 13.2496

Surface and Volume Properties

• Accessible surface: 459.709
• Positive charged surface: 300.388
• Negative charged surface: 159.321
• Volume: 222.5
• Hydrophobic surface: 110.176
• Hydrophilic surface: 349.533

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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