PUBCHEM-ZINC05850844

MMsINC code: MMs03416649

• 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-

Potential Energy
Epot(MMFF94)=4.93242 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: 0.143578
• Sterimol/B1: 2.55019
• Sterimol/B2: 3.37064
• Sterimol/B3: 4.03523
• Sterimol/B4: 5.90758
• Sterimol/L: 12.5137

Surface and Volume Properties

• Accessible surface: 457.523
• Positive charged surface: 353.8
• Negative charged surface: 103.723
• Volume: 218
• Hydrophobic surface: 74.3922
• Hydrophilic surface: 383.1308

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