NCID-ZINC04991377

MMsINC code: MMs02425196

• Type: Ionized
• Formula: C₅H₇N₂O₃-
• SMILES: O=C([O-])C1N(N=O)CCC1
• InChI: InChI=1/C5H8N2O3/c8-5(9)4-2-1-3-7(4)6-10/h4H,1-3H2,(H,8,9)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=29.9074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.122 g/mol
• logS: -0.5995
• SlogP: -1.1179
• Reactive groups: 0

Topological Properties

• Globularity: 0.407426
• Sterimol/B1: 3.22669
• Sterimol/B2: 3.39884
• Sterimol/B3: 3.41071
• Sterimol/B4: 5.00348
• Sterimol/L: 8.62509

Surface and Volume Properties

• Accessible surface: 290.296
• Positive charged surface: 146.919
• Negative charged surface: 143.377
• Volume: 120
• Hydrophobic surface: 211.038
• Hydrophilic surface: 79.258

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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