NCID-ZINC01648506

MMsINC code: MMs02288654

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=40.3804 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: 0.158717
• Sterimol/B1: 2.68367
• Sterimol/B2: 2.92465
• Sterimol/B3: 4.2669
• Sterimol/B4: 4.27633
• Sterimol/L: 8.96574

Surface and Volume Properties

• Accessible surface: 284.427
• Positive charged surface: 174.097
• Negative charged surface: 110.329
• Volume: 111.375
• Hydrophobic surface: 103.258
• Hydrophilic surface: 181.169

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