PUBCHEM-ZINC01532656

MMsINC code: MMs02813683

• Type: Neutral
• Formula: C₅H₁₃N₃O
• SMILES: O=C(NCCCCN)N
• InChI: InChI=1/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)

Potential Energy
Epot(MMFF94)=-31.5403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.179 g/mol
• logS: 0.19478
• SlogP: -0.6064
• Reactive groups: 0

Topological Properties

• Globularity: 0.0359941
• Sterimol/B1: 2.41516
• Sterimol/B2: 2.492
• Sterimol/B3: 2.90329
• Sterimol/B4: 3.11
• Sterimol/L: 12.7928

Surface and Volume Properties

• Accessible surface: 342.603
• Positive charged surface: 277.765
• Negative charged surface: 64.8374
• Volume: 136.125
• Hydrophobic surface: 144.866
• Hydrophilic surface: 197.737

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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