ACROSORGANICS-ZINC04771099

MMsINC code: MMs00018558

• Type: Ionized
• Formula: C₃H₁₁N₂+
• SMILES: [NH3+]C(CN)C
• InChI: InChI=1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3/p+1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=3.66921 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: 0.219076
• Sterimol/B1: 2.57774
• Sterimol/B2: 2.65861
• Sterimol/B3: 3.03173
• Sterimol/B4: 3.96321
• Sterimol/L: 8.05568

Surface and Volume Properties

• Accessible surface: 257.356
• Positive charged surface: 229.553
• Negative charged surface: 27.8026
• Volume: 89.375
• Hydrophobic surface: 119.245
• Hydrophilic surface: 138.111

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