NCID-ZINC04507478

MMsINC code: MMs02388812

• Type: Ionized
• Formula: C₃H₉N₂O₂+
• SMILES: O=C(NO)CC[NH3+]
• InChI: InChI=1/C3H8N2O2/c4-2-1-3(6)5-7/h7H,1-2,4H2,(H,5,6)/p+1

Potential Energy
Epot(MMFF94)=9.1305 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.117 g/mol
• logS: 0.77862
• SlogP: -1.8762
• Reactive groups: 0

Topological Properties

• Globularity: 0.0615856
• Sterimol/B1: 2.37538
• Sterimol/B2: 2.3791
• Sterimol/B3: 2.44665
• Sterimol/B4: 3.68066
• Sterimol/L: 9.97494

Surface and Volume Properties

• Accessible surface: 275.743
• Positive charged surface: 206.766
• Negative charged surface: 68.9778
• Volume: 99.375
• Hydrophobic surface: 71.8113
• Hydrophilic surface: 203.9317

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• 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