ACROSORGANICS-ZINC01685054

MMsINC code: MMs00010892

• Type: Ionized
• Formula: C₃H₁₁N₂+
• SMILES: [NH3+]CC(N)C
• InChI: InChI=1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3/p+1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=1.26606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 75.135 g/mol
• logS: 0.72392
• SlogP: -1.4245
• Reactive groups: 0

Topological Properties

• Globularity: 0.212692
• Sterimol/B1: 2.57849
• Sterimol/B2: 2.72999
• Sterimol/B3: 3.05863
• Sterimol/B4: 3.89749
• Sterimol/L: 7.99638

Surface and Volume Properties

• Accessible surface: 256.001
• Positive charged surface: 228.74
• Negative charged surface: 27.2607
• Volume: 91
• Hydrophobic surface: 110.729
• Hydrophilic surface: 145.272

Pharmacophoric Properties

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