NCID-ZINC04705854

MMsINC code: MMs02394500

• 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)=68.6348 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: 0.121145
• Sterimol/B1: 3.0196
• Sterimol/B2: 3.89142
• Sterimol/B3: 4.55132
• Sterimol/B4: 4.84146
• Sterimol/L: 13.5314

Surface and Volume Properties

• Accessible surface: 460.095
• Positive charged surface: 312.245
• Negative charged surface: 147.85
• Volume: 223.125
• Hydrophobic surface: 113.379
• Hydrophilic surface: 346.716

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