NCID-ZINC05608098

MMsINC code: MMs02480261

• Type: Ionized
• Formula: C₅H₁₂N₃O+
• SMILES: O=NN1CC[NH+](CC1)C
• InChI: InChI=1/C5H11N3O/c1-7-2-4-8(6-9)5-3-7/h2-5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=33.3221 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.171 g/mol
• logS: 0.18683
• SlogP: -1.5019
• Reactive groups: 0

Topological Properties

• Globularity: 0.153877
• Sterimol/B1: 2.74368
• Sterimol/B2: 2.89021
• Sterimol/B3: 3.45124
• Sterimol/B4: 3.89428
• Sterimol/L: 9.99915

Surface and Volume Properties

• Accessible surface: 308.329
• Positive charged surface: 239.908
• Negative charged surface: 68.4213
• Volume: 131
• Hydrophobic surface: 258.29
• Hydrophilic surface: 50.039

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• 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