VITASM-ZINC01458849

MMsINC code: MMs03951017

• Type: Neutral
• Formula: C₄H₉N₃
• SMILES: N(C(N)=N)C1CC1
• InChI: InChI=1/C4H9N3/c5-4(6)7-3-1-2-3/h3H,1-2H2,(H4,5,6,7)

Potential Energy
Epot(MMFF94)=-17.8439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.137 g/mol
• logS: -0.46346
• SlogP: -0.36813
• Reactive groups: 0

Topological Properties

• Globularity: 0.114934
• Sterimol/B1: 2.05382
• Sterimol/B2: 2.50803
• Sterimol/B3: 3.63109
• Sterimol/B4: 3.77621
• Sterimol/L: 9.19391

Surface and Volume Properties

• Accessible surface: 281.791
• Positive charged surface: 197.313
• Negative charged surface: 84.478
• Volume: 104.5
• Hydrophobic surface: 97.8113
• Hydrophilic surface: 183.9797

Pharmacophoric Properties

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