NCID-ZINC01652057

MMsINC code: MMs02291342

• Type: Tautomer
• Formula: C₄H₉N₃
• SMILES: N(CC=C)C(N)=N
• InChI: InChI=1/C4H9N3/c1-2-3-7-4(5)6/h2H,1,3H2,(H4,5,6,7)

Potential Energy
Epot(MMFF94)=-37.0808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.137 g/mol
• logS: -0.40731
• SlogP: -0.34453
• Reactive groups: 0

Topological Properties

• Globularity: 0.068147
• Sterimol/B1: 2.45872
• Sterimol/B2: 2.81559
• Sterimol/B3: 3.13728
• Sterimol/B4: 3.29911
• Sterimol/L: 9.94095

Surface and Volume Properties

• Accessible surface: 286.41
• Positive charged surface: 192.906
• Negative charged surface: 93.5045
• Volume: 107.5
• Hydrophobic surface: 87.8341
• Hydrophilic surface: 198.5759

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