NCID-ZINC01606400

MMsINC code: MMs02258372

• Type: Ionized
• Formula: C₅H₁₁N₂O₂-
• SMILES: O=C([O-])C(N(N)CC)C
• InChI: InChI=1/C5H12N2O2/c1-3-7(6)4(2)5(8)9/h4H,3,6H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=38.1051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.155 g/mol
• logS: -0.24812
• SlogP: -1.6796
• Reactive groups: 0

Topological Properties

• Globularity: 0.248938
• Sterimol/B1: 2.73569
• Sterimol/B2: 3.00885
• Sterimol/B3: 3.92128
• Sterimol/B4: 4.48987
• Sterimol/L: 9.61842

Surface and Volume Properties

• Accessible surface: 313.566
• Positive charged surface: 198.813
• Negative charged surface: 114.753
• Volume: 130.375
• Hydrophobic surface: 159.833
• Hydrophilic surface: 153.733

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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