PUBCHEM-ZINC02046990

MMsINC code: MMs02865213

• Type: Neutral
• Formula: C₁₁H₁₆N₃O₇P
• SMILES: P(OCc1c[nH+]c(C)c([O-])c1CNC1CONC1=O)(O)(O)=O
• InChI: InChI=1/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/t9-/m0/s1

Potential Energy
Epot(MMFF94)=-12.6163 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.237 g/mol
• logS: -0.18931
• SlogP: -1.45558
• Reactive groups: 0

Topological Properties

• Globularity: 0.101877
• Sterimol/B1: 2.17387
• Sterimol/B2: 3.08132
• Sterimol/B3: 3.39487
• Sterimol/B4: 10.7877
• Sterimol/L: 11.8604

Surface and Volume Properties

• Accessible surface: 538.322
• Positive charged surface: 332.673
• Negative charged surface: 205.649
• Volume: 270.25
• Hydrophobic surface: 204.97
• Hydrophilic surface: 333.352

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 1
• 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