ACROSORGANICS-ZINC01558643

MMsINC code: MMs00009214

• Type: Ionized
• Formula: C₃H₁₀N₂O+2
• SMILES: O=C(C[NH3+])C[NH3+]
• InChI: InChI=1/C3H8N2O/c4-1-3(6)2-5/h1-2,4-5H2/p+2

Potential Energy
Epot(MMFF94)=24.9989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.126 g/mol
• logS: 0.74417
• SlogP: -2.9607
• Reactive groups: 1

Topological Properties

• Globularity: 0.0846729
• Sterimol/B1: 2.09666
• Sterimol/B2: 2.3866
• Sterimol/B3: 2.38732
• Sterimol/B4: 3.76574
• Sterimol/L: 9.3617

Surface and Volume Properties

• Accessible surface: 274.019
• Positive charged surface: 249.793
• Negative charged surface: 24.226
• Volume: 94
• Hydrophobic surface: 75.4341
• Hydrophilic surface: 198.5849

Pharmacophoric Properties

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