PUBCHEM-ZINC03869755

MMsINC code: MMs03078877

• Type: Neutral
• Formula: C₅H₁₁N₃O
• SMILES: O=CCCCN=C(N)N
• InChI: InChI=1/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)

Potential Energy
Epot(MMFF94)=-20.2593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.163 g/mol
• logS: -0.02732
• SlogP: -0.7611
• Reactive groups: 1

Topological Properties

• Globularity: 0.0908588
• Sterimol/B1: 2.7071
• Sterimol/B2: 3.15867
• Sterimol/B3: 3.26134
• Sterimol/B4: 3.56557
• Sterimol/L: 11.7655

Surface and Volume Properties

• Accessible surface: 333.355
• Positive charged surface: 252.072
• Negative charged surface: 81.2831
• Volume: 130.25
• Hydrophobic surface: 124.1
• Hydrophilic surface: 209.255

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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