NCID-ZINC01690288

MMsINC code: MMs02322615

• Type: Ionized
• Formula: C₄H₁₂N₂O+2
• SMILES: O=C(CC[NH3+])C[NH3+]
• InChI: InChI=1/C4H10N2O/c5-2-1-4(7)3-6/h1-3,5-6H2/p+2

Potential Energy
Epot(MMFF94)=14.5607 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.153 g/mol
• logS: 0.86225
• SlogP: -2.5706
• Reactive groups: 1

Topological Properties

• Globularity: 0.0653176
• Sterimol/B1: 2.25877
• Sterimol/B2: 2.38531
• Sterimol/B3: 2.38978
• Sterimol/B4: 3.68088
• Sterimol/L: 10.5183

Surface and Volume Properties

• Accessible surface: 301.851
• Positive charged surface: 273.584
• Negative charged surface: 28.2679
• Volume: 112.75
• Hydrophobic surface: 108.079
• Hydrophilic surface: 193.772

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• 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