PUBCHEM-ZINC05411518

MMsINC code: MMs03260495

• Type: Neutral
• Formula: C₂H₉N₂O₃P
• SMILES: P(O)(O)(=O)C(N)CN
• InChI: InChI=1/C2H9N2O3P/c3-1-2(4)8(5,6)7/h2H,1,3-4H2,(H2,5,6,7)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=-1.9611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.079 g/mol
• logS: 1.81553
• SlogP: -2.6626
• Reactive groups: 0

Topological Properties

• Globularity: 0.233753
• Sterimol/B1: 3.26171
• Sterimol/B2: 3.30174
• Sterimol/B3: 3.81877
• Sterimol/B4: 3.86184
• Sterimol/L: 8.49703

Surface and Volume Properties

• Accessible surface: 294.554
• Positive charged surface: 206.461
• Negative charged surface: 88.0939
• Volume: 111.25
• Hydrophobic surface: 54.6129
• Hydrophilic surface: 239.9411

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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