PUBCHEM-ZINC05845498

MMsINC code: MMs03413337

• Type: Ionized
• Formula: C₅H₁₀N₃O₂-
• SMILES: O=C([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)/p-1

Potential Energy
Epot(MMFF94)=-23.5083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.154 g/mol
• logS: -0.38859
• SlogP: -2.04833
• Reactive groups: 0

Topological Properties

• Globularity: 0.151126
• Sterimol/B1: 2.74072
• Sterimol/B2: 3.27724
• Sterimol/B3: 4.17047
• Sterimol/B4: 4.64246
• Sterimol/L: 9.55313

Surface and Volume Properties

• Accessible surface: 317.959
• Positive charged surface: 196.593
• Negative charged surface: 121.366
• Volume: 134.25
• Hydrophobic surface: 114.128
• Hydrophilic surface: 203.831

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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