PUBCHEM-ZINC05112493

MMsINC code: MMs03200934

• Type: Neutral
• Formula: C₃H₄N₂O₂
• SMILES: OC(=O)C(N)C#N
• InChI: InChI=1/C3H4N2O2/c4-1-2(5)3(6)7/h2H,5H2,(H,6,7)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=26.6047 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.077 g/mol
• logS: 0.34489
• SlogP: -1.07812
• Reactive groups: 0

Topological Properties

• Globularity: 0.196072
• Sterimol/B1: 2.46473
• Sterimol/B2: 2.89584
• Sterimol/B3: 3.23418
• Sterimol/B4: 4.32586
• Sterimol/L: 7.78698

Surface and Volume Properties

• Accessible surface: 251.163
• Positive charged surface: 138.059
• Negative charged surface: 113.104
• Volume: 86
• Hydrophobic surface: 20.0723
• Hydrophilic surface: 231.0907

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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