BACHEM-ZINC02046876

MMsINC code: MMs00482700

• Type: Neutral
• Formula: C₃H₈N₂O
• SMILES: O=C(N)C(N)C
• InChI: InChI=1/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=17.195 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.11 g/mol
• logS: 0.11233
• SlogP: -1.1811
• Reactive groups: 0

Topological Properties

• Globularity: 0.163477
• Sterimol/B1: 2.1215
• Sterimol/B2: 2.57403
• Sterimol/B3: 3.13951
• Sterimol/B4: 4.74003
• Sterimol/L: 7.91656

Surface and Volume Properties

• Accessible surface: 253.412
• Positive charged surface: 178.549
• Negative charged surface: 74.8629
• Volume: 89.375
• Hydrophobic surface: 69.1625
• Hydrophilic surface: 184.2495

Pharmacophoric Properties

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