PUBCHEM-ZINC06032386

MMsINC code: MMs03505103

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=3.7888 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: 0.132621
• Sterimol/B1: 2.29525
• Sterimol/B2: 2.5768
• Sterimol/B3: 3.23441
• Sterimol/B4: 4.64345
• Sterimol/L: 9.89362

Surface and Volume Properties

• Accessible surface: 297.146
• Positive charged surface: 192.302
• Negative charged surface: 104.844
• Volume: 111.875
• Hydrophobic surface: 112.448
• Hydrophilic surface: 184.698

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