NCID-ZINC01614580

MMsINC code: MMs02264410

• Type: Neutral
• Formula: C₄H₁₀N₂O
• SMILES: O=C(N)CN(C)C
• InChI: InChI=1/C4H10N2O/c1-6(2)3-4(5)7/h3H2,1-2H3,(H2,5,7)

Potential Energy
Epot(MMFF94)=31.1628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.137 g/mol
• logS: 0.23301
• SlogP: -0.9667
• Reactive groups: 0

Topological Properties

• Globularity: 0.106526
• Sterimol/B1: 2.11031
• Sterimol/B2: 2.55551
• Sterimol/B3: 2.95421
• Sterimol/B4: 4.61485
• Sterimol/L: 9.28193

Surface and Volume Properties

• Accessible surface: 277.45
• Positive charged surface: 238.647
• Negative charged surface: 38.803
• Volume: 107.75
• Hydrophobic surface: 171.393
• Hydrophilic surface: 106.057

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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