PUBCHEM-ZINC05834101

MMsINC code: MMs03407018

• Type: Ionized
• Formula: C₅H₉N₂O₃-
• SMILES: O=C([O-])CCC[N+]([O-])=NC
• InChI: InChI=1/C5H10N2O3/c1-6-7(10)4-2-3-5(8)9/h2-4H2,1H3,(H,8,9)/p-1/b7-6-

Potential Energy
Epot(MMFF94)=6.93316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.138 g/mol
• logS: -0.30323
• SlogP: -0.8912
• Reactive groups: 0

Topological Properties

• Globularity: 0.0758501
• Sterimol/B1: 2.49346
• Sterimol/B2: 3.22143
• Sterimol/B3: 3.4954
• Sterimol/B4: 3.87498
• Sterimol/L: 11.8897

Surface and Volume Properties

• Accessible surface: 334.253
• Positive charged surface: 207.206
• Negative charged surface: 127.048
• Volume: 132
• Hydrophobic surface: 191.963
• Hydrophilic surface: 142.29

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