NCID-ZINC04972286

MMsINC code: MMs02420983

• Type: Ionized
• Formula: C₂H₁₀N₂O₃P+
• SMILES: P(O)(O)(=O)C(N)C[NH3+]
• InChI: InChI=1/C2H9N2O3P/c3-1-2(4)8(5,6)7/h2H,1,3-4H2,(H2,5,6,7)/p+1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=-28.1018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.087 g/mol
• logS: 1.83992
• SlogP: -3.3794
• Reactive groups: 0

Topological Properties

• Globularity: 0.288782
• Sterimol/B1: 2.20896
• Sterimol/B2: 3.09712
• Sterimol/B3: 4.04755
• Sterimol/B4: 4.05608
• Sterimol/L: 8.23874

Surface and Volume Properties

• Accessible surface: 289.581
• Positive charged surface: 218.137
• Negative charged surface: 71.4442
• Volume: 113
• Hydrophobic surface: 53.7377
• Hydrophilic surface: 235.8433

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• 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