NCID-ZINC01714853

MMsINC code: MMs02340901

• Type: Neutral
• Formula: C₈H₁₂N₄O₆
• SMILES: O1C(CO)C(O)C(O)C1N1N=C/C(/NC1=O)=N\O
• InChI: InChI=1/C8H12N4O6/c13-2-3-5(14)6(15)7(18-3)12-8(16)10-4(11-17)1-9-12/h1,3,5-7,13-15,17H,2H2,(H,10,11,16)/t3-,5-,6+,7+/m1/s1

Potential Energy
Epot(MMFF94)=82.3665 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 260.206 g/mol
• logS: 0.34646
• SlogP: -2.7759
• Reactive groups: 0

Topological Properties

• Globularity: 0.14907
• Sterimol/B1: 2.51316
• Sterimol/B2: 4.4278
• Sterimol/B3: 5.12423
• Sterimol/B4: 5.53142
• Sterimol/L: 13.1583

Surface and Volume Properties

• Accessible surface: 440.219
• Positive charged surface: 303.338
• Negative charged surface: 136.882
• Volume: 205.875
• Hydrophobic surface: 105.855
• Hydrophilic surface: 334.364

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: 0
• Oprea's lead like rule: 1