NCID-ZINC01529507

MMsINC code: MMs02218760

• Type: Neutral
• Formula: C₃H₆N₂O₂
• SMILES: OC(=O)CNC=N
• InChI: InChI=1/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)

Potential Energy
Epot(MMFF94)=6.52197 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.093 g/mol
• logS: 0.14401
• SlogP: -0.73233
• Reactive groups: 0

Topological Properties

• Globularity: 0.0327363
• Sterimol/B1: 2.37486
• Sterimol/B2: 2.37525
• Sterimol/B3: 2.49015
• Sterimol/B4: 3.54767
• Sterimol/L: 9.23941

Surface and Volume Properties

• Accessible surface: 260.178
• Positive charged surface: 175.822
• Negative charged surface: 84.356
• Volume: 91
• Hydrophobic surface: 54.2808
• Hydrophilic surface: 205.8972

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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