NCID-ZINC01690288

MMsINC code: MMs02322614

• Type: Neutral
• Formula: C₄H₁₀N₂O
• SMILES: O=C(CCN)CN
• InChI: InChI=1/C4H10N2O/c5-2-1-4(7)3-6/h1-3,5-6H2

Potential Energy
Epot(MMFF94)=14.275 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.137 g/mol
• logS: 0.81347
• SlogP: -1.137
• Reactive groups: 1

Topological Properties

• Globularity: 0.0580981
• Sterimol/B1: 2.28788
• Sterimol/B2: 2.48654
• Sterimol/B3: 2.62528
• Sterimol/B4: 3.66263
• Sterimol/L: 10.438

Surface and Volume Properties

• Accessible surface: 288.132
• Positive charged surface: 232.943
• Negative charged surface: 55.1885
• Volume: 107.5
• Hydrophobic surface: 124.779
• Hydrophilic surface: 163.353

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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