ACROSORGANICS-ZINC05178992

MMsINC code: MMs00018699

• Type: Neutral
• Formula: C₄H₈N₂O
• SMILES: O=C(N)CC(=N)C
• InChI: InChI=1/C4H8N2O/c1-3(5)2-4(6)7/h5H,2H2,1H3,(H2,6,7)/b5-3+

Potential Energy
Epot(MMFF94)=8.40688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.121 g/mol
• logS: -0.29049
• SlogP: -0.09853
• Reactive groups: 1

Topological Properties

• Globularity: 0.139891
• Sterimol/B1: 2.19207
• Sterimol/B2: 2.65178
• Sterimol/B3: 3.1662
• Sterimol/B4: 4.1097
• Sterimol/L: 8.83457

Surface and Volume Properties

• Accessible surface: 270.92
• Positive charged surface: 180.478
• Negative charged surface: 90.4427
• Volume: 101.125
• Hydrophobic surface: 110.174
• Hydrophilic surface: 160.746

Pharmacophoric Properties

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