PUBCHEM-ZINC05420292

MMsINC code: MMs03263748

• Type: Ionized
• Formula: C₄H₁₁N₂O₂+
• SMILES: O=C(NO)CC([NH3+])C
• InChI: InChI=1/C4H10N2O2/c1-3(5)2-4(7)6-8/h3,8H,2,5H2,1H3,(H,6,7)/p+1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=6.55744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.144 g/mol
• logS: 0.45141
• SlogP: -1.4877
• Reactive groups: 0

Topological Properties

• Globularity: 0.0902939
• Sterimol/B1: 2.48905
• Sterimol/B2: 2.85533
• Sterimol/B3: 2.85743
• Sterimol/B4: 4.04699
• Sterimol/L: 10.2465

Surface and Volume Properties

• Accessible surface: 295.25
• Positive charged surface: 215.173
• Negative charged surface: 80.0761
• Volume: 115.75
• Hydrophobic surface: 105.305
• Hydrophilic surface: 189.945

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