PUBCHEM-ZINC05845498

MMsINC code: MMs03413336

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

Potential Energy
Epot(MMFF94)=-13.7858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.162 g/mol
• logS: -0.12814
• SlogP: -0.71363
• Reactive groups: 0

Topological Properties

• Globularity: 0.198154
• Sterimol/B1: 2.19499
• Sterimol/B2: 2.41402
• Sterimol/B3: 3.75165
• Sterimol/B4: 5.54368
• Sterimol/L: 9.77229

Surface and Volume Properties

• Accessible surface: 322.735
• Positive charged surface: 216.594
• Negative charged surface: 106.141
• Volume: 138.375
• Hydrophobic surface: 97.5392
• Hydrophilic surface: 225.1958

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