NCID-ZINC01722590

MMsINC code: MMs02347043

• Type: Neutral
• Formula: C₃H₈N₂O
• SMILES: O=C(N)CCN
• InChI: InChI=1/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)

Potential Energy
Epot(MMFF94)=-5.68083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.11 g/mol
• logS: 0.55762
• SlogP: -1.1795
• Reactive groups: 0

Topological Properties

• Globularity: 0.0672307
• Sterimol/B1: 2.21124
• Sterimol/B2: 2.44065
• Sterimol/B3: 2.49643
• Sterimol/B4: 3.79464
• Sterimol/L: 9.14512

Surface and Volume Properties

• Accessible surface: 257.089
• Positive charged surface: 197.456
• Negative charged surface: 59.6327
• Volume: 88.375
• Hydrophobic surface: 80.6185
• Hydrophilic surface: 176.4705

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