PUBCHEM-ZINC04762328

MMsINC code: MMs03167699

• Type: Neutral
• Formula: C₄H₁₀N₂O
• SMILES: O=C(N)C(N)CC
• InChI: InChI=1/C4H10N2O/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H2,6,7)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=15.6206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.137 g/mol
• logS: -0.08944
• SlogP: -0.791
• Reactive groups: 0

Topological Properties

• Globularity: 0.175539
• Sterimol/B1: 2.55269
• Sterimol/B2: 2.76562
• Sterimol/B3: 3.10538
• Sterimol/B4: 4.23667
• Sterimol/L: 8.86398

Surface and Volume Properties

• Accessible surface: 279.361
• Positive charged surface: 202.542
• Negative charged surface: 76.819
• Volume: 107.375
• Hydrophobic surface: 102.161
• Hydrophilic surface: 177.2

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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