PUBCHEM-ZINC06488587

MMsINC code: MMs03763317

• Type: Neutral
• Formula: C₆H₁₂N₂O
• SMILES: O=CC1NC(N)CC1C
• InChI: InChI=1/C6H12N2O/c1-4-2-6(7)8-5(4)3-9/h3-6,8H,2,7H2,1H3/t4-,5+,6-/m1/s1

Potential Energy
Epot(MMFF94)=1.97922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.175 g/mol
• logS: 0.28373
• SlogP: -0.5319
• Reactive groups: 1

Topological Properties

• Globularity: 0.258329
• Sterimol/B1: 2.43065
• Sterimol/B2: 2.46016
• Sterimol/B3: 3.42673
• Sterimol/B4: 5.95027
• Sterimol/L: 8.69105

Surface and Volume Properties

• Accessible surface: 308.878
• Positive charged surface: 227.821
• Negative charged surface: 81.0571
• Volume: 133.5
• Hydrophobic surface: 147.956
• Hydrophilic surface: 160.922

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1