NCID-ZINC04964040

MMsINC code: MMs02420703

• Type: Neutral
• Formula: C₉H₁₂N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1nc2c(ncnc2N)n1
• InChI: InChI=1/C9H12N6O4/c10-7-4-8(12-2-11-7)14-15(13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12,14)/t3-,5+,6-,9+/m0/s1

Potential Energy
Epot(MMFF94)=107.846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 268.233 g/mol
• logS: -0.31476
• SlogP: -2.4895
• Reactive groups: 0

Topological Properties

• Globularity: 0.0946269
• Sterimol/B1: 2.29029
• Sterimol/B2: 2.35355
• Sterimol/B3: 4.15275
• Sterimol/B4: 6.0459
• Sterimol/L: 12.7951

Surface and Volume Properties

• Accessible surface: 449.34
• Positive charged surface: 338.111
• Negative charged surface: 111.229
• Volume: 217.75
• Hydrophobic surface: 122.632
• Hydrophilic surface: 326.708

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 1