NCID-ZINC01707678

MMsINC code: MMs02335827

• Type: Ionized
• Formula: C₆H₁₁N₂O₂-
• SMILES: O=C([O-])C1N(N)CCCC1
• InChI: InChI=1/C6H12N2O2/c7-8-4-2-1-3-5(8)6(9)10/h5H,1-4,7H2,(H,9,10)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=48.4254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.166 g/mol
• logS: -0.34785
• SlogP: -1.5355
• Reactive groups: 0

Topological Properties

• Globularity: 0.224582
• Sterimol/B1: 2.57544
• Sterimol/B2: 3.035
• Sterimol/B3: 3.60388
• Sterimol/B4: 4.76059
• Sterimol/L: 9.11787

Surface and Volume Properties

• Accessible surface: 314.175
• Positive charged surface: 211.701
• Negative charged surface: 102.474
• Volume: 137.75
• Hydrophobic surface: 173.509
• Hydrophilic surface: 140.666

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