PUBCHEM-ZINC05420206

MMsINC code: MMs03263691

• Type: Ionized
• Formula: C₄H₁₁N₂O₂+
• SMILES: O=C(NO)C([NH3+])CC
• InChI: InChI=1/C4H10N2O2/c1-2-3(5)4(7)6-8/h3,8H,2,5H2,1H3,(H,6,7)/p+1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=27.5899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.144 g/mol
• logS: 0.13156
• SlogP: -1.4877
• Reactive groups: 0

Topological Properties

• Globularity: 0.11829
• Sterimol/B1: 2.45356
• Sterimol/B2: 2.94858
• Sterimol/B3: 2.94978
• Sterimol/B4: 4.46965
• Sterimol/L: 9.58651

Surface and Volume Properties

• Accessible surface: 298.258
• Positive charged surface: 209.686
• Negative charged surface: 88.572
• Volume: 117
• Hydrophobic surface: 103.708
• Hydrophilic surface: 194.55

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

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