PUBCHEM-ZINC03075375

MMsINC code: MMs02990001

• Type: Neutral
• Formula: C₄H₁₀N₂O
• SMILES: O=C(N)CNCC
• InChI: InChI=1/C4H10N2O/c1-2-6-3-4(5)7/h6H,2-3H2,1H3,(H2,5,7)

Potential Energy
Epot(MMFF94)=13.7278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.137 g/mol
• logS: 0.03675
• SlogP: -0.9188
• Reactive groups: 0

Topological Properties

• Globularity: 0.055485
• Sterimol/B1: 2.43428
• Sterimol/B2: 2.52522
• Sterimol/B3: 3.04474
• Sterimol/B4: 3.12836
• Sterimol/L: 10.5509

Surface and Volume Properties

• Accessible surface: 293.624
• Positive charged surface: 223.713
• Negative charged surface: 69.9113
• Volume: 107.625
• Hydrophobic surface: 139.678
• Hydrophilic surface: 153.946

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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