PUBCHEM-ZINC02008726

MMsINC code: MMs02847900

• Type: Neutral
• Formula: C₅H₁₁N₃O₂
• SMILES: OC(=O)CCN(C(N)=N)C
• InChI: InChI=1/C5H11N3O2/c1-8(5(6)7)3-2-4(9)10/h2-3H2,1H3,(H3,6,7)(H,9,10)

Potential Energy
Epot(MMFF94)=-33.6651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.162 g/mol
• logS: 0.31715
• SlogP: -0.71363
• Reactive groups: 0

Topological Properties

• Globularity: 0.115296
• Sterimol/B1: 2.2155
• Sterimol/B2: 2.67831
• Sterimol/B3: 2.90437
• Sterimol/B4: 5.80084
• Sterimol/L: 10.8128

Surface and Volume Properties

• Accessible surface: 329.573
• Positive charged surface: 236.329
• Negative charged surface: 93.2436
• Volume: 136.375
• Hydrophobic surface: 119.677
• Hydrophilic surface: 209.896

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1