ACROSORGANICS-ZINC03860530

MMsINC code: MMs00015438

• Type: Neutral
• Formula: C₆H₁₂N₂O
• SMILES: O=C(N)C1CCNCC1
• InChI: InChI=1/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9)

Potential Energy
Epot(MMFF94)=-2.25901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.175 g/mol
• logS: 0.0551
• SlogP: -0.5287
• Reactive groups: 0

Topological Properties

• Globularity: 0.134985
• Sterimol/B1: 2.4106
• Sterimol/B2: 2.80168
• Sterimol/B3: 3.00888
• Sterimol/B4: 5.1536
• Sterimol/L: 9.65041

Surface and Volume Properties

• Accessible surface: 304.17
• Positive charged surface: 248.109
• Negative charged surface: 56.0611
• Volume: 130.25
• Hydrophobic surface: 175.178
• Hydrophilic surface: 128.992

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