PUBCHEM-ZINC06519825

MMsINC code: MMs03778455

• Type: Neutral
• Formula: C₃H₈N₂-2
• SMILES: [N-](CC[NH-])C
• InChI: InChI=1/C3H8N2/c1-5-3-2-4/h4H,2-3H2,1H3/q-2

Potential Energy
Epot(MMFF94)=27.1372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 72.111 g/mol
• logS: 0.90238
• SlogP: 0.2728
• Reactive groups: 0

Topological Properties

• Globularity: 0.0909508
• Sterimol/B1: 2.37496
• Sterimol/B2: 2.3751
• Sterimol/B3: 2.69092
• Sterimol/B4: 2.83921
• Sterimol/L: 9.27745

Surface and Volume Properties

• Accessible surface: 254.965
• Positive charged surface: 162.375
• Negative charged surface: 92.5898
• Volume: 85.125
• Hydrophobic surface: 177.347
• Hydrophilic surface: 77.618

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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