NCID-ZINC04972286

MMsINC code: MMs02420982

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=3.7181 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: 0.276642
• Sterimol/B1: 2.44237
• Sterimol/B2: 3.08937
• Sterimol/B3: 4.19123
• Sterimol/B4: 4.1974
• Sterimol/L: 8.21064

Surface and Volume Properties

• Accessible surface: 289.687
• Positive charged surface: 202.548
• Negative charged surface: 87.1396
• Volume: 109.875
• Hydrophobic surface: 63.5143
• Hydrophilic surface: 226.1727

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