BACHEM-ZINC02560941

MMsINC code: MMs00484049

• Type: Neutral
• Formula: C₄H₁₀N₂O
• SMILES: O=C(NC)C(N)C
• InChI: InChI=1/C4H10N2O/c1-3(5)4(7)6-2/h3H,5H2,1-2H3,(H,6,7)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=17.6265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.137 g/mol
• logS: 0.21832
• SlogP: -0.9204
• Reactive groups: 0

Topological Properties

• Globularity: 0.101071
• Sterimol/B1: 2.2411
• Sterimol/B2: 2.5705
• Sterimol/B3: 3.17451
• Sterimol/B4: 4.60465
• Sterimol/L: 9.16457

Surface and Volume Properties

• Accessible surface: 285.954
• Positive charged surface: 227.733
• Negative charged surface: 58.2211
• Volume: 109.75
• Hydrophobic surface: 157.064
• Hydrophilic surface: 128.89

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