NCID-ZINC04726616

MMsINC code: MMs02398545

• Type: Ionized
• Formula: C₆H₁₁N₂O₃-
• SMILES: O=C([O-])CN(N=O)CC(C)C
• InChI: InChI=1/C6H12N2O3/c1-5(2)3-8(7-11)4-6(9)10/h5H,3-4H2,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=29.2103 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.165 g/mol
• logS: -0.77787
• SlogP: -0.6243
• Reactive groups: 0

Topological Properties

• Globularity: 0.165124
• Sterimol/B1: 2.77013
• Sterimol/B2: 3.26822
• Sterimol/B3: 3.37244
• Sterimol/B4: 4.96806
• Sterimol/L: 10.6285

Surface and Volume Properties

• Accessible surface: 346.956
• Positive charged surface: 190.369
• Negative charged surface: 156.587
• Volume: 149
• Hydrophobic surface: 225.844
• Hydrophilic surface: 121.112

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1