PUBCHEM-ZINC02042941

MMsINC code: MMs02863839

• Type: Ionized
• Formula: C₄H₉N₂O₂-
• SMILES: O=C([O-])C(NN)CC
• InChI: InChI=1/C4H10N2O2/c1-2-3(6-5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=43.827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.128 g/mol
• logS: -0.0471
• SlogP: -2.0218
• Reactive groups: 0

Topological Properties

• Globularity: 0.233685
• Sterimol/B1: 2.56338
• Sterimol/B2: 3.19131
• Sterimol/B3: 3.77226
• Sterimol/B4: 4.06894
• Sterimol/L: 9.00444

Surface and Volume Properties

• Accessible surface: 285.463
• Positive charged surface: 175.581
• Negative charged surface: 109.883
• Volume: 112
• Hydrophobic surface: 102.727
• Hydrophilic surface: 182.736

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• 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