NCID-ZINC01567446

MMsINC code: MMs02228480

• Type: Neutral
• Formula: C₅H₈N₂O₂
• SMILES: o1nc(O)cc1CCN
• InChI: InChI=1/C5H8N2O2/c6-2-1-4-3-5(8)7-9-4/h3H,1-2,6H2,(H,7,8)

Potential Energy
Epot(MMFF94)=24.0413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.131 g/mol
• logS: 0.14015
• SlogP: -0.11863
• Reactive groups: 0

Topological Properties

• Globularity: 0.086189
• Sterimol/B1: 2.55507
• Sterimol/B2: 2.66611
• Sterimol/B3: 2.84333
• Sterimol/B4: 3.92648
• Sterimol/L: 10.9176

Surface and Volume Properties

• Accessible surface: 307.156
• Positive charged surface: 201.904
• Negative charged surface: 105.252
• Volume: 118.5
• Hydrophobic surface: 139.188
• Hydrophilic surface: 167.968

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