PUBCHEM-ZINC04203415

MMsINC code: MMs03099653

• Type: Neutral
• Formula: C₅H₁₃N₃
• SMILES: N(CCC(N)=N)(C)C
• InChI: InChI=1/C5H13N3/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3,(H3,6,7)

Potential Energy
Epot(MMFF94)=11.1622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.18 g/mol
• logS: 0.15033
• SlogP: -0.12593
• Reactive groups: 1

Topological Properties

• Globularity: 0.0885453
• Sterimol/B1: 2.15258
• Sterimol/B2: 2.5304
• Sterimol/B3: 3.2738
• Sterimol/B4: 4.70234
• Sterimol/L: 10.5801

Surface and Volume Properties

• Accessible surface: 314.058
• Positive charged surface: 268.813
• Negative charged surface: 45.2445
• Volume: 129.625
• Hydrophobic surface: 192.531
• Hydrophilic surface: 121.527

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