PUBCHEM-ZINC05848947

MMsINC code: MMs03415563

• Type: Neutral
• Formula: C₆H₁₂N₂-2
• SMILES: [NH-]CC1CCC1C[NH-]
• InChI: InChI=1/C6H12N2/c7-3-5-1-2-6(5)4-8/h5-8H,1-4H2/q-2/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=28.8391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.176 g/mol
• logS: 0.27292
• SlogP: 0.5784
• Reactive groups: 0

Topological Properties

• Globularity: 0.166282
• Sterimol/B1: 2.09011
• Sterimol/B2: 2.88078
• Sterimol/B3: 3.00067
• Sterimol/B4: 4.8594
• Sterimol/L: 10.0723

Surface and Volume Properties

• Accessible surface: 312.211
• Positive charged surface: 119.552
• Negative charged surface: 70.5349
• Volume: 128.625
• Hydrophobic surface: 197.493
• Hydrophilic surface: 114.718

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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