PUBCHEM-ZINC06020726

MMsINC code: MMs03495870

• Type: Neutral
• Formula: C₆H₁₇N₃
• SMILES: N(C(CN)C)C(CN)C
• InChI: InChI=1/C6H17N3/c1-5(3-7)9-6(2)4-8/h5-6,9H,3-4,7-8H2,1-2H3/t5-,6+

Potential Energy
Epot(MMFF94)=21.418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.223 g/mol
• logS: 0.60538
• SlogP: -0.7296
• Reactive groups: 0

Topological Properties

• Globularity: 0.207043
• Sterimol/B1: 2.51478
• Sterimol/B2: 2.68726
• Sterimol/B3: 3.51909
• Sterimol/B4: 5.53801
• Sterimol/L: 9.38402

Surface and Volume Properties

• Accessible surface: 342.484
• Positive charged surface: 288.481
• Negative charged surface: 54.003
• Volume: 153.75
• Hydrophobic surface: 193.173
• Hydrophilic surface: 149.311

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1