PUBCHEM-ZINC06761073

MMsINC code: MMs03854366

• Type: Neutral
• Formula: C₈H₁₈N₆O₃
• SMILES: OC1C(O)C(N=C(N)N)CC(N=C(N)N)C1O
• InChI: InChI=1/C8H18N6O3/c9-7(10)13-2-1-3(14-8(11)12)5(16)6(17)4(2)15/h2-6,15-17H,1H2,(H4,9,10,13)(H4,11,12,14)/t2-,3-,4-,5+,6-/m1/s1

Potential Energy
Epot(MMFF94)=12.2728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 246.271 g/mol
• logS: 0.02539
• SlogP: -4.2432
• Reactive groups: 0

Topological Properties

• Globularity: 0.216482
• Sterimol/B1: 2.34661
• Sterimol/B2: 4.32046
• Sterimol/B3: 4.58132
• Sterimol/B4: 4.94542
• Sterimol/L: 11.8482

Surface and Volume Properties

• Accessible surface: 444.628
• Positive charged surface: 354.736
• Negative charged surface: 89.8922
• Volume: 217.875
• Hydrophobic surface: 84.0938
• Hydrophilic surface: 360.5342

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 5
• 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