NCID-ZINC05463736

MMsINC code: MMs02464554

• Type: Neutral
• Formula: C₃H₈N₂O₂
• SMILES: O=C(N(O)C)CN
• InChI: InChI=1/C3H8N2O2/c1-5(7)3(6)2-4/h7H,2,4H2,1H3

Potential Energy
Epot(MMFF94)=42.8434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.109 g/mol
• logS: 0.74214
• SlogP: -1.2073
• Reactive groups: 0

Topological Properties

• Globularity: 0.0570153
• Sterimol/B1: 2.39033
• Sterimol/B2: 2.50744
• Sterimol/B3: 2.7602
• Sterimol/B4: 3.98988
• Sterimol/L: 9.31461

Surface and Volume Properties

• Accessible surface: 273.311
• Positive charged surface: 216.619
• Negative charged surface: 56.6919
• Volume: 97.5
• Hydrophobic surface: 125.315
• Hydrophilic surface: 147.996

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