PUBCHEM-ZINC06032386

MMsINC code: MMs03505102

• Type: Neutral
• Formula: C₄H₈N₃O+
• SMILES: O=C(C(N)C)C[N+]#N
• InChI: InChI=1/C4H8N3O/c1-3(5)4(8)2-7-6/h3H,2,5H2,1H3/q+1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=0.779339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.128 g/mol
• logS: 0.04844
• SlogP: -0.24422
• Reactive groups: 1

Topological Properties

• Globularity: 0.150251
• Sterimol/B1: 2.29422
• Sterimol/B2: 2.58291
• Sterimol/B3: 3.26803
• Sterimol/B4: 4.61402
• Sterimol/L: 9.73563

Surface and Volume Properties

• Accessible surface: 292.099
• Positive charged surface: 173.641
• Negative charged surface: 118.458
• Volume: 109.25
• Hydrophobic surface: 111.145
• Hydrophilic surface: 180.954

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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