ALFAAESAR-ZINC02572185

MMsINC code: MMs00023950

• Type: Neutral
• Formula: C₆H₁₂N₂O
• SMILES: O=C(NC1CCNC1)C
• InChI: InChI=1/C6H12N2O/c1-5(9)8-6-2-3-7-4-6/h6-7H,2-4H2,1H3,(H,8,9)/t6-/m0/s1

Potential Energy
Epot(MMFF94)=12.9762 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.175 g/mol
• logS: 0.11198
• SlogP: -0.5156
• Reactive groups: 0

Topological Properties

• Globularity: 0.121707
• Sterimol/B1: 2.73513
• Sterimol/B2: 3.2001
• Sterimol/B3: 3.22022
• Sterimol/B4: 3.9003
• Sterimol/L: 10.6413

Surface and Volume Properties

• Accessible surface: 322.5
• Positive charged surface: 247.953
• Negative charged surface: 74.5468
• Volume: 133
• Hydrophobic surface: 237.904
• Hydrophilic surface: 84.596

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