NCID-ZINC01722590

MMsINC code: MMs02347044

• Type: Ionized
• Formula: C₃H₉N₂O+
• SMILES: O=C(N)CC[NH3+]
• InChI: InChI=1/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1

Potential Energy
Epot(MMFF94)=-9.81093 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 89.118 g/mol
• logS: 0.58201
• SlogP: -1.8963
• Reactive groups: 0

Topological Properties

• Globularity: 0.0771562
• Sterimol/B1: 2.21617
• Sterimol/B2: 2.37493
• Sterimol/B3: 2.37913
• Sterimol/B4: 3.80113
• Sterimol/L: 9.19746

Surface and Volume Properties

• Accessible surface: 267.123
• Positive charged surface: 221.35
• Negative charged surface: 45.7729
• Volume: 92
• Hydrophobic surface: 72.3041
• Hydrophilic surface: 194.8189

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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