ACROSORGANICS-ZINC02016764

MMsINC code: MMs00012371

• Type: Neutral
• Formula: C₃H₁₀N₃+
• SMILES: [NH2+]=C(NCC)N
• InChI: InChI=1/C3H9N3/c1-2-6-3(4)5/h2H2,1H3,(H4,4,5,6)/p+1

Potential Energy
Epot(MMFF94)=-68.8661 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.134 g/mol
• logS: -0.2139
• SlogP: -2.3303
• Reactive groups: 0

Topological Properties

• Globularity: 0.0484094
• Sterimol/B1: 2.382
• Sterimol/B2: 2.38207
• Sterimol/B3: 3.05712
• Sterimol/B4: 3.52573
• Sterimol/L: 9.32966

Surface and Volume Properties

• Accessible surface: 274.539
• Positive charged surface: 230.076
• Negative charged surface: 44.4631
• Volume: 98.5
• Hydrophobic surface: 100.642
• Hydrophilic surface: 173.897

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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