PUBCHEM-ZINC06019916

MMsINC code: MMs03495086

• Type: Ionized
• Formula: C₄H₉N₃O+2
• SMILES: O=C(C([NH3+])C)C[N+]#N
• InChI: InChI=1/C4H8N3O/c1-3(5)4(8)2-7-6/h3H,2,5H2,1H3/q+1/p+1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=3.78879 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.136 g/mol
• logS: 0.07283
• SlogP: -0.96102
• Reactive groups: 1

Topological Properties

• Globularity: 0.132517
• Sterimol/B1: 2.29478
• Sterimol/B2: 2.5765
• Sterimol/B3: 3.23485
• Sterimol/B4: 4.64483
• Sterimol/L: 9.89421

Surface and Volume Properties

• Accessible surface: 296.91
• Positive charged surface: 192.655
• Negative charged surface: 104.255
• Volume: 112
• Hydrophobic surface: 111.889
• Hydrophilic surface: 185.021

Pharmacophoric Properties

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