NCID-ZINC04095476

MMsINC code: MMs02382526

• Type: Neutral
• Formula: C₈H₁₈N₆O₄
• SMILES: OC1C(NC(N)=N)C(O)C(O)C(O)C1NC(N)=N
• InChI: InChI=1/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/t1-,2+,3-,4+,5-,6-

Potential Energy
Epot(MMFF94)=2.39145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 262.27 g/mol
• logS: 0.4297
• SlogP: -4.85306
• Reactive groups: 0

Topological Properties

• Globularity: 0.131826
• Sterimol/B1: 3.21546
• Sterimol/B2: 3.27886
• Sterimol/B3: 3.84886
• Sterimol/B4: 5.31396
• Sterimol/L: 13.1717

Surface and Volume Properties

• Accessible surface: 449.674
• Positive charged surface: 333.566
• Negative charged surface: 116.108
• Volume: 223.5
• Hydrophobic surface: 61.305
• Hydrophilic surface: 388.369

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 6
• 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: 0