PUBCHEM-ZINC05828698

MMsINC code: MMs03404122

• Type: Ionized
• Formula: C₄H₁₂N₃O+
• SMILES: OCCCNC(=[NH2+])N
• InChI: InChI=1/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)/p+1

Potential Energy
Epot(MMFF94)=-65.5912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.16 g/mol
• logS: 0.11408
• SlogP: -2.9678
• Reactive groups: 0

Topological Properties

• Globularity: 0.116794
• Sterimol/B1: 2.50838
• Sterimol/B2: 3.12075
• Sterimol/B3: 3.41519
• Sterimol/B4: 3.44244
• Sterimol/L: 10.4291

Surface and Volume Properties

• Accessible surface: 311.109
• Positive charged surface: 263.683
• Negative charged surface: 47.4259
• Volume: 120.625
• Hydrophobic surface: 113.004
• Hydrophilic surface: 198.105

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 3
• 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